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Showing metabocard for Maltodecaose (HMDB0012999)
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| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-07-25 00:11:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:44:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012999 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maltodecaose | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Maltodecaose is a polysaccharide with 10 units of glucose and belongs to maltodextrins. Maltodextrin is a polysaccharide that is used as a food additive. It is produced from starch by partial hydrolysis and is usually found as a creamy-white hygroscopic spraydried powder. Maltodextrin is easily digestible, being absorbed as rapidly as glucose, and might be either moderately sweet or almost flavorless. It is commonly used for the production of natural sodas and candy such as SweeTarts. Maltodextrin consists of D-glucose units connected in chains of variable length. The glucose units are primarily linked with a(1→4) glycosidic bonds. Maltodextrin is typically composed of a mixture of chains that vary from three to nineteen glucose units long. Maltodextrins are classified by DE (dextrose equivalent) and have a DE between 3 to 20. (The higher the DE value, the shorter the glucose chains, the higher the sweetness and the higher the solubility.) Above DE 20, the European Union's CN code calls it glucose syrup, at DE 10 or lower the customs CN code nomenclature classifies maltodextrins as dextrins. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0012999 (Maltodecaose)
Mrv0541 02251208132D
111120 0 0 1 0 999 V2000
10.8195 -15.7710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6445 -15.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -16.4854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0570 -16.4854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8195 -17.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5820 -16.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6445 -17.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8820 -16.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -17.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0570 -17.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2945 -17.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0104 -12.5902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8355 -12.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 -13.3047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2480 -13.3047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0104 -14.0192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7729 -13.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8355 -14.0192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0730 -13.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 -14.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2480 -14.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4855 -14.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2608 -6.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0858 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8483 -7.4449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4983 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4983 -6.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0233 -6.0160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2608 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0233 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0858 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0858 -5.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6108 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6108 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8483 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4983 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7858 -5.3015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0233 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3233 -8.8739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3733 -6.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3733 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3733 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7358 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7358 -9.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -8.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5608 -8.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3233 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5608 -9.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3233 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9733 -8.8739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7358 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5483 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3107 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7983 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8982 -7.4449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8982 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3107 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -8.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -7.4449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0358 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8982 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3733 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4483 -7.4449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3107 -9.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0358 -6.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5608 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2734 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -9.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 -10.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5483 -10.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3107 -11.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0732 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0358 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1358 -11.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3733 -10.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 -11.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -4.5870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -11.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -11.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -6.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0358 -3.8726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2734 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -3.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4483 -3.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -3.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6286 -18.9517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4536 -18.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2161 -19.6662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8661 -19.6662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6286 -20.3807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3911 -19.6662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4536 -20.3807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6911 -19.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2161 -21.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8661 -21.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1036 -20.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 6 0 0 0
4 7 1 0 0 0 0
4 8 1 1 0 0 0
5 9 1 1 0 0 0
7 10 1 6 0 0 0
8 11 1 0 0 0 0
5 7 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 6 0 0 0
15 18 1 0 0 0 0
15 19 1 1 0 0 0
16 20 1 1 0 0 0
18 21 1 6 0 0 0
19 22 1 0 0 0 0
16 18 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 6 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 1 0 0 0
29 25 1 6 0 0 0
26 30 1 0 0 0 0
26 31 1 1 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 6 0 0 0
32 37 1 6 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 6 0 0 0
41 37 1 6 0 0 0
38 42 1 0 0 0 0
38 43 1 1 0 0 0
39 44 1 1 0 0 0
41 45 1 0 0 0 0
41 46 1 0 0 0 0
42 47 1 6 0 0 0
43 48 1 0 0 0 0
45 49 1 0 0 0 0
45 50 1 1 0 0 0
46 51 1 0 0 0 0
46 52 1 1 0 0 0
53 47 1 6 0 0 0
49 54 1 0 0 0 0
50 55 1 0 0 0 0
51 56 1 6 0 0 0
53 57 1 0 0 0 0
53 58 1 0 0 0 0
54 59 1 6 0 0 0
57 60 1 0 0 0 0
58 61 1 0 0 0 0
58 62 1 6 0 0 0
63 59 1 6 0 0 0
60 64 1 0 0 0 0
60 65 1 1 0 0 0
61 66 1 1 0 0 0
63 67 1 0 0 0 0
63 68 1 0 0 0 0
64 69 1 6 0 0 0
65 70 1 0 0 0 0
67 71 1 0 0 0 0
67 72 1 1 0 0 0
68 73 1 0 0 0 0
68 74 1 1 0 0 0
75 69 1 6 0 0 0
71 76 1 0 0 0 0
72 77 1 0 0 0 0
73 78 1 6 0 0 0
75 79 1 0 0 0 0
75 80 1 0 0 0 0
76 81 1 6 0 0 0
79 82 1 0 0 0 0
80 83 1 0 0 0 0
80 84 1 6 0 0 0
85 81 1 6 0 0 0
82 86 1 0 0 0 0
82 87 1 1 0 0 0
83 88 1 1 0 0 0
85 89 1 0 0 0 0
85 90 1 0 0 0 0
86 91 1 6 0 0 0
87 92 1 0 0 0 0
89 93 1 0 0 0 0
89 94 1 1 0 0 0
90 95 1 0 0 0 0
90 96 1 1 0 0 0
93 97 1 0 0 0 0
94 98 1 0 0 0 0
95 99 1 6 0 0 0
97100 1 0 0 0 0
30 32 1 0 0 0 0
39 42 1 0 0 0 0
51 54 1 0 0 0 0
61 64 1 0 0 0 0
73 76 1 0 0 0 0
83 86 1 0 0 0 0
95 97 1 0 0 0 0
12 91 1 6 0 0 0
1 21 1 6 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
102104 1 0 0 0 0
103105 1 0 0 0 0
103106 1 6 0 0 0
104107 1 0 0 0 0
104108 1 1 0 0 0
105109 1 1 0 0 0
107110 1 6 0 0 0
108111 1 0 0 0 0
105107 1 0 0 0 0
101 10 1 6 0 0 0
M END
3D MOL for HMDB0012999 (Maltodecaose)HMDB0012999
RDKit 3D
Maltodecaose
213222 0 0 0 0 0 0 0 0999 V2000
-4.3863 1.4383 -4.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 1.2627 -2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4819 2.6056 -2.0140 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5373 3.3936 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7722 4.5342 -1.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9132 4.3630 -0.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8484 5.3714 -1.2099 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0384 6.1119 0.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6563 7.4537 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7794 8.2363 0.9327 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8068 5.4338 0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0729 5.0946 0.5968 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7167 4.2676 1.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8141 4.9266 2.0999 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4597 4.9922 3.5724 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2544 5.9547 4.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6460 6.0286 5.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3611 3.7135 4.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5261 2.9640 4.0398 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1807 1.6298 3.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2691 0.7830 4.8385 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9709 0.0086 5.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7442 0.7868 4.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7285 1.2127 3.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9501 -0.4292 6.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0094 -1.2353 6.6650 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4409 -2.5341 6.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4894 -2.9989 8.0969 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1229 -3.4027 8.6186 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0727 -2.3794 8.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8469 -2.8569 8.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2012 -3.6243 9.9668 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4786 -3.9982 10.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2880 -4.6002 11.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0114 -5.0152 9.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0149 -5.9677 9.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3208 -4.2832 8.1087 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6686 -3.9258 8.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1258 -1.3617 5.7172 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1628 -2.6569 5.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3340 -0.3024 4.6960 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6290 0.2212 4.7293 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5600 3.3567 3.0543 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2027 2.2190 2.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1204 4.2570 1.9426 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1040 5.2752 1.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0484 4.3736 -0.7093 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9121 2.9829 -0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1392 4.9031 -1.7528 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8163 5.9129 -2.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 4.9207 -0.9294 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3798 4.2483 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 4.7348 -1.7928 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4578 5.5615 -2.9082 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 3.2876 -2.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1258 2.7496 -1.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 2.1222 -2.1552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8588 0.9040 -1.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 0.1494 -2.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5331 -0.7051 -3.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5077 -1.4288 -3.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 0.7953 -2.7458 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3439 0.9040 -1.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4912 0.2197 -2.1618 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9132 -0.5695 -1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8989 -1.5091 -1.4763 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2037 -2.7365 -2.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1817 -3.6569 -2.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9658 -0.9512 -2.3687 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2063 -1.4452 -1.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8064 -2.2075 -2.9415 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2457 -3.4394 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5280 -3.3912 -1.9682 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7538 -4.7192 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6567 -5.7230 -2.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5859 -3.2087 -3.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6110 -2.3683 -2.6947 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8715 -2.8847 -2.8255 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4918 -2.8809 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5618 -1.9779 -1.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0191 -1.9648 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0743 -1.0794 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6493 -2.5344 -2.3609 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8680 -1.9118 -2.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8953 -2.8091 -1.9536 C 0 0 2 0 0 0 0 0 0 0 0 0
18.6323 -2.4242 -0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6853 -1.5653 -1.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2611 -0.9884 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7186 -2.0483 0.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7976 -2.2642 -1.9193 C 0 0 2 0 0 0 0 0 0 0 0 0
21.4387 -1.3279 -2.7360 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1909 -3.3596 -2.7788 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2554 -4.5444 -2.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7826 -2.9722 -3.1855 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8478 -1.8227 -3.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1353 -2.5345 -3.7918 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3268 -3.7905 -4.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6829 -2.1924 -3.9012 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5202 -0.8153 -3.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8598 -2.5270 -4.2025 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0658 -3.4950 -4.8308 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9979 -1.4477 -3.5750 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7534 -0.8101 -2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9625 0.5632 -2.2461 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8534 1.1271 -3.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6360 1.2002 -2.4373 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5493 2.3244 -1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 2.1951 -3.2208 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4248 2.2375 -4.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 2.9264 -2.2431 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8023 2.9683 -1.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1243 2.0478 -4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 0.6960 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 0.6879 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6172 2.3478 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9127 5.3878 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4256 6.0860 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0227 6.3731 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6516 7.3119 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0564 8.0027 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7468 8.3608 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6290 6.0493 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8994 5.9641 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3973 5.3940 3.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0980 6.9822 3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3009 5.7311 4.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1972 5.5220 6.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9147 2.9270 5.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5194 1.2748 5.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9644 -0.8908 4.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8756 0.0900 4.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5759 1.5998 5.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9477 0.4683 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3890 -0.9775 7.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9529 -2.2237 8.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8391 -4.3193 8.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9559 -2.1764 7.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2636 -1.4373 8.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5945 -3.7281 8.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1526 -3.1432 10.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6123 -4.1094 12.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9345 -5.5239 9.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2592 -5.8884 9.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0239 -4.9021 7.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7972 -3.2624 8.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0836 -1.3751 6.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3152 -2.8329 4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1513 -0.7719 3.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1649 -0.3713 4.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3784 3.8634 3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1268 2.1270 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2191 3.6888 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8265 4.9692 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1133 4.4668 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2335 2.7961 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0205 4.0841 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7804 5.7399 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5733 6.0177 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5979 4.5416 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 5.0472 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1318 6.4568 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 3.1515 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 2.0625 -3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 -0.6447 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 -1.3756 -3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 -0.0647 -4.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 -2.2123 -3.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 0.2030 -3.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 -0.3200 -3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3105 -1.8757 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 -2.4354 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 -3.1763 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7378 -4.3790 -2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 -1.2835 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1144 -2.3224 -3.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5914 -2.6197 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0033 -4.9225 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7585 -4.7778 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7006 -5.8103 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8723 -4.1994 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8439 -3.9665 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2694 -0.9390 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3135 -2.9899 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1890 -1.6496 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7266 -0.1446 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7734 -3.6142 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4801 -3.8273 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3375 -0.7319 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1665 -0.3979 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5688 -0.3406 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0176 -1.7085 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5066 -2.6701 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4057 -0.4094 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7896 -3.4314 -3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2117 -4.8398 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3961 -3.7879 -3.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8546 -2.0088 -4.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7492 -1.8276 -4.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5226 -4.4129 -3.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3369 -2.6304 -4.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3126 -0.4336 -4.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6074 -2.1240 -4.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5794 -3.9942 -5.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6485 -0.7556 -4.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5497 0.1400 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3679 0.8002 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5127 0.8107 -4.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 1.5590 -3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1697 2.9977 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 2.7323 -3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6725 1.4812 -5.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 3.9410 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7317 2.0959 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
8 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
26 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
19 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
12 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
5 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
66 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
80 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
87 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
92 94 1 0
94 95 1 0
83 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
76100 1 0
100101 1 0
100102 1 0
102103 1 0
69104 1 0
104105 1 0
104106 1 0
106107 1 0
62108 1 0
108109 1 0
108110 1 0
110111 1 0
55 3 1 0
110 57 1 0
49 7 1 0
106 64 1 0
45 14 1 0
102 71 1 0
41 21 1 0
98 78 1 0
37 28 1 0
94 85 1 0
1112 1 0
2113 1 0
2114 1 0
3115 1 1
5116 1 6
7117 1 6
8118 1 1
9119 1 0
9120 1 0
10121 1 0
12122 1 6
14123 1 6
15124 1 6
16125 1 0
16126 1 0
17127 1 0
19128 1 1
21129 1 1
22130 1 6
23131 1 0
23132 1 0
24133 1 0
26134 1 1
28135 1 1
29136 1 6
30137 1 0
30138 1 0
31139 1 0
33140 1 0
34141 1 0
35142 1 1
36143 1 0
37144 1 6
38145 1 0
39146 1 1
40147 1 0
41148 1 6
42149 1 0
43150 1 1
44151 1 0
45152 1 6
46153 1 0
47154 1 6
48155 1 0
49156 1 6
50157 1 0
51158 1 1
52159 1 0
53160 1 1
54161 1 0
55162 1 6
57163 1 6
59164 1 1
60165 1 0
60166 1 0
61167 1 0
62168 1 6
64169 1 6
66170 1 1
67171 1 0
67172 1 0
68173 1 0
69174 1 6
71175 1 6
73176 1 1
74177 1 0
74178 1 0
75179 1 0
76180 1 6
78181 1 6
80182 1 6
81183 1 0
81184 1 0
82185 1 0
83186 1 1
85187 1 1
87188 1 6
88189 1 0
88190 1 0
89191 1 0
90192 1 1
91193 1 0
92194 1 6
93195 1 0
94196 1 6
95197 1 0
96198 1 6
97199 1 0
98200 1 6
99201 1 0
100202 1 6
101203 1 0
102204 1 6
103205 1 0
104206 1 1
105207 1 0
106208 1 6
107209 1 0
108210 1 6
109211 1 0
110212 1 6
111213 1 0
M END
3D SDF for HMDB0012999 (Maltodecaose)
Mrv0541 02251208132D
111120 0 0 1 0 999 V2000
10.8195 -15.7710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6445 -15.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -16.4854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0570 -16.4854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8195 -17.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5820 -16.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6445 -17.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8820 -16.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4070 -17.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0570 -17.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2945 -17.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0104 -12.5902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8355 -12.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 -13.3047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2480 -13.3047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0104 -14.0192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7729 -13.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8355 -14.0192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0730 -13.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 -14.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2480 -14.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4855 -14.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2608 -6.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0858 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8483 -7.4449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4983 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4983 -6.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0233 -6.0160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2608 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0233 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0858 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0858 -5.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6108 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6108 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8483 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4983 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7858 -5.3015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0233 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3233 -8.8739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3733 -6.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3733 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3733 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7358 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7358 -9.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -8.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5608 -8.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3233 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5608 -9.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3233 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9733 -8.8739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7358 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5483 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3107 -6.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7983 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8982 -7.4449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8982 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -8.1594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3107 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -8.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -7.4449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0358 -8.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8982 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3733 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4483 -7.4449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3107 -9.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0358 -6.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5608 -6.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2734 -7.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 -9.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 -10.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5483 -10.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3107 -11.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0732 -10.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0358 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1358 -11.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3733 -10.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 -11.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -5.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4483 -4.5870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5483 -11.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7858 -11.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -6.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0358 -3.8726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2734 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2108 -3.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4483 -3.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7983 -3.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6286 -18.9517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4536 -18.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2161 -19.6662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8661 -19.6662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6286 -20.3807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3911 -19.6662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4536 -20.3807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6911 -19.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2161 -21.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8661 -21.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1036 -20.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 6 0 0 0
4 7 1 0 0 0 0
4 8 1 1 0 0 0
5 9 1 1 0 0 0
7 10 1 6 0 0 0
8 11 1 0 0 0 0
5 7 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 6 0 0 0
15 18 1 0 0 0 0
15 19 1 1 0 0 0
16 20 1 1 0 0 0
18 21 1 6 0 0 0
19 22 1 0 0 0 0
16 18 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 6 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 1 0 0 0
29 25 1 6 0 0 0
26 30 1 0 0 0 0
26 31 1 1 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 6 0 0 0
32 37 1 6 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 6 0 0 0
41 37 1 6 0 0 0
38 42 1 0 0 0 0
38 43 1 1 0 0 0
39 44 1 1 0 0 0
41 45 1 0 0 0 0
41 46 1 0 0 0 0
42 47 1 6 0 0 0
43 48 1 0 0 0 0
45 49 1 0 0 0 0
45 50 1 1 0 0 0
46 51 1 0 0 0 0
46 52 1 1 0 0 0
53 47 1 6 0 0 0
49 54 1 0 0 0 0
50 55 1 0 0 0 0
51 56 1 6 0 0 0
53 57 1 0 0 0 0
53 58 1 0 0 0 0
54 59 1 6 0 0 0
57 60 1 0 0 0 0
58 61 1 0 0 0 0
58 62 1 6 0 0 0
63 59 1 6 0 0 0
60 64 1 0 0 0 0
60 65 1 1 0 0 0
61 66 1 1 0 0 0
63 67 1 0 0 0 0
63 68 1 0 0 0 0
64 69 1 6 0 0 0
65 70 1 0 0 0 0
67 71 1 0 0 0 0
67 72 1 1 0 0 0
68 73 1 0 0 0 0
68 74 1 1 0 0 0
75 69 1 6 0 0 0
71 76 1 0 0 0 0
72 77 1 0 0 0 0
73 78 1 6 0 0 0
75 79 1 0 0 0 0
75 80 1 0 0 0 0
76 81 1 6 0 0 0
79 82 1 0 0 0 0
80 83 1 0 0 0 0
80 84 1 6 0 0 0
85 81 1 6 0 0 0
82 86 1 0 0 0 0
82 87 1 1 0 0 0
83 88 1 1 0 0 0
85 89 1 0 0 0 0
85 90 1 0 0 0 0
86 91 1 6 0 0 0
87 92 1 0 0 0 0
89 93 1 0 0 0 0
89 94 1 1 0 0 0
90 95 1 0 0 0 0
90 96 1 1 0 0 0
93 97 1 0 0 0 0
94 98 1 0 0 0 0
95 99 1 6 0 0 0
97100 1 0 0 0 0
30 32 1 0 0 0 0
39 42 1 0 0 0 0
51 54 1 0 0 0 0
61 64 1 0 0 0 0
73 76 1 0 0 0 0
83 86 1 0 0 0 0
95 97 1 0 0 0 0
12 91 1 6 0 0 0
1 21 1 6 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
102104 1 0 0 0 0
103105 1 0 0 0 0
103106 1 6 0 0 0
104107 1 0 0 0 0
104108 1 1 0 0 0
105109 1 1 0 0 0
107110 1 6 0 0 0
108111 1 0 0 0 0
105107 1 0 0 0 0
101 10 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0012999
> <DATABASE_NAME>
hmdb
> <SMILES>
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@H]6CO)O[C@H]5CO)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C60H102O51/c61-1-11-21(71)22(72)33(83)52(94-11)104-43-13(3-63)96-54(35(85)24(43)74)106-45-15(5-65)98-56(37(87)26(45)76)108-47-17(7-67)100-58(39(89)28(47)78)110-49-19(9-69)102-60(41(91)30(49)80)111-50-20(10-70)101-59(40(90)31(50)81)109-48-18(8-68)99-57(38(88)29(48)79)107-46-16(6-66)97-55(36(86)27(46)77)105-44-14(4-64)95-53(34(84)25(44)75)103-42-12(2-62)93-51(92)32(82)23(42)73/h11-92H,1-10H2/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,42+,43-,44+,45-,46+,47-,48+,49-,50-,51?,52-,53+,54-,55+,56-,57+,58-,59-,60-/m0/s1
> <INCHI_KEY>
RJQKKZNUWRIHCS-VBNQBVOGSA-N
> <FORMULA>
C60H102O51
> <MOLECULAR_WEIGHT>
1639.4213
> <EXACT_MASS>
1638.538798986
> <JCHEM_ACCEPTOR_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
153.545752673736
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
32
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.22
> <JCHEM_LOGP>
-18.870060028999998
> <ALOGPS_LOGS>
-0.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.640739964535532
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.131159730645477
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947988065882048
> <JCHEM_POLAR_SURFACE_AREA>
822.7300000000005
> <JCHEM_REFRACTIVITY>
327.6430999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.31e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0012999 (Maltodecaose)HMDB0012999
RDKit 3D
Maltodecaose
213222 0 0 0 0 0 0 0 0999 V2000
-4.3863 1.4383 -4.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 1.2627 -2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4819 2.6056 -2.0140 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5373 3.3936 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7722 4.5342 -1.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9132 4.3630 -0.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8484 5.3714 -1.2099 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0384 6.1119 0.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6563 7.4537 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7794 8.2363 0.9327 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8068 5.4338 0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0729 5.0946 0.5968 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7167 4.2676 1.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8141 4.9266 2.0999 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4597 4.9922 3.5724 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2544 5.9547 4.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6460 6.0286 5.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3611 3.7135 4.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5261 2.9640 4.0398 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1807 1.6298 3.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2691 0.7830 4.8385 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9709 0.0086 5.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7442 0.7868 4.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7285 1.2127 3.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9501 -0.4292 6.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0094 -1.2353 6.6650 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4409 -2.5341 6.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4894 -2.9989 8.0969 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1229 -3.4027 8.6186 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0727 -2.3794 8.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8469 -2.8569 8.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2012 -3.6243 9.9668 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4786 -3.9982 10.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2880 -4.6002 11.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0114 -5.0152 9.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0149 -5.9677 9.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3208 -4.2832 8.1087 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6686 -3.9258 8.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1258 -1.3617 5.7172 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1628 -2.6569 5.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3340 -0.3024 4.6960 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6290 0.2212 4.7293 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5600 3.3567 3.0543 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2027 2.2190 2.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1204 4.2570 1.9426 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1040 5.2752 1.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0484 4.3736 -0.7093 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9121 2.9829 -0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1392 4.9031 -1.7528 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8163 5.9129 -2.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 4.9207 -0.9294 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3798 4.2483 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 4.7348 -1.7928 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4578 5.5615 -2.9082 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 3.2876 -2.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1258 2.7496 -1.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 2.1222 -2.1552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8588 0.9040 -1.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 0.1494 -2.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5331 -0.7051 -3.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5077 -1.4288 -3.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 0.7953 -2.7458 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3439 0.9040 -1.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4912 0.2197 -2.1618 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9132 -0.5695 -1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8989 -1.5091 -1.4763 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2037 -2.7365 -2.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1817 -3.6569 -2.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9658 -0.9512 -2.3687 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2063 -1.4452 -1.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8064 -2.2075 -2.9415 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2457 -3.4394 -2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5280 -3.3912 -1.9682 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7538 -4.7192 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6567 -5.7230 -2.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5859 -3.2087 -3.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6110 -2.3683 -2.6947 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8715 -2.8847 -2.8255 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4918 -2.8809 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5618 -1.9779 -1.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0191 -1.9648 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0743 -1.0794 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6493 -2.5344 -2.3609 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8680 -1.9118 -2.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8953 -2.8091 -1.9536 C 0 0 2 0 0 0 0 0 0 0 0 0
18.6323 -2.4242 -0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6853 -1.5653 -1.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2611 -0.9884 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7186 -2.0483 0.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7976 -2.2642 -1.9193 C 0 0 2 0 0 0 0 0 0 0 0 0
21.4387 -1.3279 -2.7360 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1909 -3.3596 -2.7788 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2554 -4.5444 -2.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7826 -2.9722 -3.1855 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8478 -1.8227 -3.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1353 -2.5345 -3.7918 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3268 -3.7905 -4.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6829 -2.1924 -3.9012 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5202 -0.8153 -3.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8598 -2.5270 -4.2025 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0658 -3.4950 -4.8308 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9979 -1.4477 -3.5750 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7534 -0.8101 -2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9625 0.5632 -2.2461 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8534 1.1271 -3.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6360 1.2002 -2.4373 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5493 2.3244 -1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 2.1951 -3.2208 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4248 2.2375 -4.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 2.9264 -2.2431 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8023 2.9683 -1.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1243 2.0478 -4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 0.6960 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 0.6879 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6172 2.3478 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9127 5.3878 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4256 6.0860 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0227 6.3731 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6516 7.3119 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0564 8.0027 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7468 8.3608 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6290 6.0493 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8994 5.9641 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3973 5.3940 3.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0980 6.9822 3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3009 5.7311 4.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1972 5.5220 6.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9147 2.9270 5.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5194 1.2748 5.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9644 -0.8908 4.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8756 0.0900 4.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5759 1.5998 5.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9477 0.4683 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3890 -0.9775 7.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9529 -2.2237 8.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8391 -4.3193 8.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9559 -2.1764 7.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2636 -1.4373 8.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5945 -3.7281 8.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1526 -3.1432 10.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6123 -4.1094 12.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9345 -5.5239 9.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2592 -5.8884 9.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0239 -4.9021 7.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7972 -3.2624 8.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0836 -1.3751 6.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3152 -2.8329 4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1513 -0.7719 3.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1649 -0.3713 4.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3784 3.8634 3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1268 2.1270 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2191 3.6888 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8265 4.9692 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1133 4.4668 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2335 2.7961 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0205 4.0841 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7804 5.7399 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5733 6.0177 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5979 4.5416 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 5.0472 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1318 6.4568 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 3.1515 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 2.0625 -3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 -0.6447 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 -1.3756 -3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 -0.0647 -4.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 -2.2123 -3.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 0.2030 -3.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 -0.3200 -3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3105 -1.8757 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 -2.4354 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 -3.1763 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7378 -4.3790 -2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 -1.2835 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1144 -2.3224 -3.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5914 -2.6197 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0033 -4.9225 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7585 -4.7778 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7006 -5.8103 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8723 -4.1994 -3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8439 -3.9665 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2694 -0.9390 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3135 -2.9899 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1890 -1.6496 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7266 -0.1446 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7734 -3.6142 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4801 -3.8273 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3375 -0.7319 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1665 -0.3979 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5688 -0.3406 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0176 -1.7085 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5066 -2.6701 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4057 -0.4094 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7896 -3.4314 -3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2117 -4.8398 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3961 -3.7879 -3.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8546 -2.0088 -4.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7492 -1.8276 -4.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5226 -4.4129 -3.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3369 -2.6304 -4.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3126 -0.4336 -4.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6074 -2.1240 -4.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5794 -3.9942 -5.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6485 -0.7556 -4.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5497 0.1400 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3679 0.8002 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5127 0.8107 -4.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 1.5590 -3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1697 2.9977 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 2.7323 -3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6725 1.4812 -5.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 3.9410 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7317 2.0959 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
8 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
26 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
19 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
12 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
5 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
66 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
80 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
87 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
92 94 1 0
94 95 1 0
83 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
76100 1 0
100101 1 0
100102 1 0
102103 1 0
69104 1 0
104105 1 0
104106 1 0
106107 1 0
62108 1 0
108109 1 0
108110 1 0
110111 1 0
55 3 1 0
110 57 1 0
49 7 1 0
106 64 1 0
45 14 1 0
102 71 1 0
41 21 1 0
98 78 1 0
37 28 1 0
94 85 1 0
1112 1 0
2113 1 0
2114 1 0
3115 1 1
5116 1 6
7117 1 6
8118 1 1
9119 1 0
9120 1 0
10121 1 0
12122 1 6
14123 1 6
15124 1 6
16125 1 0
16126 1 0
17127 1 0
19128 1 1
21129 1 1
22130 1 6
23131 1 0
23132 1 0
24133 1 0
26134 1 1
28135 1 1
29136 1 6
30137 1 0
30138 1 0
31139 1 0
33140 1 0
34141 1 0
35142 1 1
36143 1 0
37144 1 6
38145 1 0
39146 1 1
40147 1 0
41148 1 6
42149 1 0
43150 1 1
44151 1 0
45152 1 6
46153 1 0
47154 1 6
48155 1 0
49156 1 6
50157 1 0
51158 1 1
52159 1 0
53160 1 1
54161 1 0
55162 1 6
57163 1 6
59164 1 1
60165 1 0
60166 1 0
61167 1 0
62168 1 6
64169 1 6
66170 1 1
67171 1 0
67172 1 0
68173 1 0
69174 1 6
71175 1 6
73176 1 1
74177 1 0
74178 1 0
75179 1 0
76180 1 6
78181 1 6
80182 1 6
81183 1 0
81184 1 0
82185 1 0
83186 1 1
85187 1 1
87188 1 6
88189 1 0
88190 1 0
89191 1 0
90192 1 1
91193 1 0
92194 1 6
93195 1 0
94196 1 6
95197 1 0
96198 1 6
97199 1 0
98200 1 6
99201 1 0
100202 1 6
101203 1 0
102204 1 6
103205 1 0
104206 1 1
105207 1 0
106208 1 6
107209 1 0
108210 1 6
109211 1 0
110212 1 6
111213 1 0
M END
PDB for HMDB0012999 (Maltodecaose)HEADER PROTEIN 25-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-FEB-12 0 HETATM 1 C UNK 0 20.196 -29.439 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 21.736 -29.439 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 19.426 -30.773 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 22.506 -30.773 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 20.196 -32.106 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 17.886 -30.773 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 21.736 -32.106 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 24.046 -30.773 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 19.426 -33.440 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 22.506 -33.440 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 24.816 -32.106 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 16.819 -23.502 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 18.360 -23.502 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 16.049 -24.835 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.130 -24.835 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 16.819 -26.169 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 14.509 -24.835 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 18.360 -26.169 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 20.670 -24.835 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 16.049 -27.503 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 19.130 -27.503 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 21.440 -26.169 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 22.887 -12.563 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 24.427 -12.563 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 22.117 -11.230 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 22.117 -13.897 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 25.197 -13.897 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 25.197 -11.230 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 20.577 -11.230 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 22.887 -15.231 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 20.577 -13.897 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 24.427 -15.231 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 24.427 -9.896 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 19.807 -12.563 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 19.807 -9.896 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 22.117 -16.565 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 25.197 -16.565 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 18.267 -12.563 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 18.267 -9.896 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 20.577 -8.562 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 26.737 -16.565 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.497 -11.230 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.497 -13.897 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 17.497 -8.562 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 27.507 -15.231 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 27.507 -17.898 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 15.957 -11.230 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 18.267 -15.231 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 29.047 -15.231 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 26.737 -13.897 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 29.047 -17.898 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 26.737 -19.232 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 15.187 -12.563 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 29.817 -16.565 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 27.507 -12.563 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 29.817 -19.232 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 15.957 -13.897 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 13.647 -12.563 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 31.357 -16.565 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 15.187 -15.231 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 12.877 -13.897 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 12.877 -11.230 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 32.127 -15.231 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 13.647 -15.231 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 15.957 -16.565 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 11.337 -13.897 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 31.357 -13.897 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 33.667 -15.231 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 12.877 -16.565 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 17.497 -16.565 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 32.127 -12.563 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 29.817 -13.897 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 34.437 -13.897 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 34.437 -16.565 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 13.647 -17.898 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 33.667 -12.563 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 29.047 -12.563 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 35.977 -13.897 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 15.187 -17.898 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 12.877 -19.232 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 34.437 -11.230 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 15.957 -19.232 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 13.647 -20.566 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 11.337 -19.232 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 33.667 -9.896 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 15.187 -20.566 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 17.497 -19.232 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 12.877 -21.899 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 32.127 -9.896 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 34.437 -8.562 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 15.957 -21.899 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 18.267 -20.566 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 31.357 -8.562 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 31.357 -11.230 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 33.667 -7.229 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 35.977 -8.562 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 32.127 -7.229 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 29.817 -11.230 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 34.437 -5.895 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 31.357 -5.895 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 23.573 -35.377 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 25.113 -35.377 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 22.803 -36.710 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 25.883 -36.710 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 23.573 -38.044 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 21.263 -36.710 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 25.113 -38.044 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 27.423 -36.710 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 22.803 -39.378 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 25.883 -39.378 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 28.193 -38.044 0.000 0.00 0.00 O+0 CONECT 1 2 3 21 CONECT 2 1 4 CONECT 3 1 5 6 CONECT 4 2 7 8 CONECT 5 3 9 7 CONECT 6 3 CONECT 7 4 10 5 CONECT 8 4 11 CONECT 9 5 CONECT 10 7 101 CONECT 11 8 CONECT 12 13 14 91 CONECT 13 12 15 CONECT 14 12 16 17 CONECT 15 13 18 19 CONECT 16 14 20 18 CONECT 17 14 CONECT 18 15 21 16 CONECT 19 15 22 CONECT 20 16 CONECT 21 18 1 CONECT 22 19 CONECT 23 24 25 26 CONECT 24 23 27 28 CONECT 25 23 29 CONECT 26 23 30 31 CONECT 27 24 32 CONECT 28 24 33 CONECT 29 25 34 35 CONECT 30 26 36 32 CONECT 31 26 CONECT 32 27 37 30 CONECT 33 28 CONECT 34 29 38 CONECT 35 29 39 40 CONECT 36 30 CONECT 37 32 41 CONECT 38 34 42 43 CONECT 39 35 44 42 CONECT 40 35 CONECT 41 37 45 46 CONECT 42 38 47 39 CONECT 43 38 48 CONECT 44 39 CONECT 45 41 49 50 CONECT 46 41 51 52 CONECT 47 42 53 CONECT 48 43 CONECT 49 45 54 CONECT 50 45 55 CONECT 51 46 56 54 CONECT 52 46 CONECT 53 47 57 58 CONECT 54 49 59 51 CONECT 55 50 CONECT 56 51 CONECT 57 53 60 CONECT 58 53 61 62 CONECT 59 54 63 CONECT 60 57 64 65 CONECT 61 58 66 64 CONECT 62 58 CONECT 63 59 67 68 CONECT 64 60 69 61 CONECT 65 60 70 CONECT 66 61 CONECT 67 63 71 72 CONECT 68 63 73 74 CONECT 69 64 75 CONECT 70 65 CONECT 71 67 76 CONECT 72 67 77 CONECT 73 68 78 76 CONECT 74 68 CONECT 75 69 79 80 CONECT 76 71 81 73 CONECT 77 72 CONECT 78 73 CONECT 79 75 82 CONECT 80 75 83 84 CONECT 81 76 85 CONECT 82 79 86 87 CONECT 83 80 88 86 CONECT 84 80 CONECT 85 81 89 90 CONECT 86 82 91 83 CONECT 87 82 92 CONECT 88 83 CONECT 89 85 93 94 CONECT 90 85 95 96 CONECT 91 86 12 CONECT 92 87 CONECT 93 89 97 CONECT 94 89 98 CONECT 95 90 99 97 CONECT 96 90 CONECT 97 93 100 95 CONECT 98 94 CONECT 99 95 CONECT 100 97 CONECT 101 102 103 10 CONECT 102 101 104 CONECT 103 101 105 106 CONECT 104 102 107 108 CONECT 105 103 109 107 CONECT 106 103 CONECT 107 104 110 105 CONECT 108 104 111 CONECT 109 105 CONECT 110 107 CONECT 111 108 MASTER 0 0 0 0 0 0 0 0 111 0 240 0 END 3D PDB for HMDB0012999 (Maltodecaose)COMPND HMDB0012999 HETATM 1 O1 UNL 1 -4.386 1.438 -4.114 1.00 0.00 O HETATM 2 C1 UNL 1 -4.490 1.263 -2.754 1.00 0.00 C HETATM 3 C2 UNL 1 -4.482 2.606 -2.014 1.00 0.00 C HETATM 4 O2 UNL 1 -5.537 3.394 -2.431 1.00 0.00 O HETATM 5 C3 UNL 1 -5.772 4.534 -1.724 1.00 0.00 C HETATM 6 O3 UNL 1 -6.913 4.363 -0.937 1.00 0.00 O HETATM 7 C4 UNL 1 -7.848 5.371 -1.210 1.00 0.00 C HETATM 8 C5 UNL 1 -8.038 6.112 0.089 1.00 0.00 C HETATM 9 C6 UNL 1 -8.656 7.454 -0.214 1.00 0.00 C HETATM 10 O4 UNL 1 -8.779 8.236 0.933 1.00 0.00 O HETATM 11 O5 UNL 1 -8.807 5.434 0.994 1.00 0.00 O HETATM 12 C7 UNL 1 -10.073 5.095 0.597 1.00 0.00 C HETATM 13 O6 UNL 1 -10.717 4.268 1.525 1.00 0.00 O HETATM 14 C8 UNL 1 -11.814 4.927 2.100 1.00 0.00 C HETATM 15 C9 UNL 1 -11.460 4.992 3.572 1.00 0.00 C HETATM 16 C10 UNL 1 -12.254 5.955 4.369 1.00 0.00 C HETATM 17 O7 UNL 1 -11.646 6.029 5.644 1.00 0.00 O HETATM 18 O8 UNL 1 -11.361 3.714 4.025 1.00 0.00 O HETATM 19 C11 UNL 1 -12.526 2.964 4.040 1.00 0.00 C HETATM 20 O9 UNL 1 -12.181 1.630 3.771 1.00 0.00 O HETATM 21 C12 UNL 1 -12.269 0.783 4.839 1.00 0.00 C HETATM 22 C13 UNL 1 -10.971 0.009 5.013 1.00 0.00 C HETATM 23 C14 UNL 1 -9.744 0.787 4.682 1.00 0.00 C HETATM 24 O10 UNL 1 -9.729 1.213 3.378 1.00 0.00 O HETATM 25 O11 UNL 1 -10.950 -0.429 6.310 1.00 0.00 O HETATM 26 C15 UNL 1 -12.009 -1.235 6.665 1.00 0.00 C HETATM 27 O12 UNL 1 -11.441 -2.534 6.809 1.00 0.00 O HETATM 28 C16 UNL 1 -11.489 -2.999 8.097 1.00 0.00 C HETATM 29 C17 UNL 1 -10.123 -3.403 8.619 1.00 0.00 C HETATM 30 C18 UNL 1 -9.073 -2.379 8.326 1.00 0.00 C HETATM 31 O13 UNL 1 -7.847 -2.857 8.786 1.00 0.00 O HETATM 32 O14 UNL 1 -10.201 -3.624 9.967 1.00 0.00 O HETATM 33 C19 UNL 1 -11.479 -3.998 10.385 1.00 0.00 C HETATM 34 O15 UNL 1 -11.288 -4.600 11.649 1.00 0.00 O HETATM 35 C20 UNL 1 -12.011 -5.015 9.419 1.00 0.00 C HETATM 36 O16 UNL 1 -11.015 -5.968 9.188 1.00 0.00 O HETATM 37 C21 UNL 1 -12.321 -4.283 8.109 1.00 0.00 C HETATM 38 O17 UNL 1 -13.669 -3.926 8.088 1.00 0.00 O HETATM 39 C22 UNL 1 -13.126 -1.362 5.717 1.00 0.00 C HETATM 40 O18 UNL 1 -13.163 -2.657 5.121 1.00 0.00 O HETATM 41 C23 UNL 1 -13.334 -0.302 4.696 1.00 0.00 C HETATM 42 O19 UNL 1 -14.629 0.221 4.729 1.00 0.00 O HETATM 43 C24 UNL 1 -13.560 3.357 3.054 1.00 0.00 C HETATM 44 O20 UNL 1 -14.203 2.219 2.491 1.00 0.00 O HETATM 45 C25 UNL 1 -13.120 4.257 1.943 1.00 0.00 C HETATM 46 O21 UNL 1 -14.104 5.275 1.807 1.00 0.00 O HETATM 47 C26 UNL 1 -10.048 4.374 -0.709 1.00 0.00 C HETATM 48 O22 UNL 1 -9.912 2.983 -0.537 1.00 0.00 O HETATM 49 C27 UNL 1 -9.139 4.903 -1.753 1.00 0.00 C HETATM 50 O23 UNL 1 -9.816 5.913 -2.468 1.00 0.00 O HETATM 51 C28 UNL 1 -4.549 4.921 -0.929 1.00 0.00 C HETATM 52 O24 UNL 1 -4.380 4.248 0.246 1.00 0.00 O HETATM 53 C29 UNL 1 -3.299 4.735 -1.793 1.00 0.00 C HETATM 54 O25 UNL 1 -3.458 5.561 -2.908 1.00 0.00 O HETATM 55 C30 UNL 1 -3.147 3.288 -2.186 1.00 0.00 C HETATM 56 O26 UNL 1 -2.126 2.750 -1.407 1.00 0.00 O HETATM 57 C31 UNL 1 -1.165 2.122 -2.155 1.00 0.00 C HETATM 58 O27 UNL 1 -0.859 0.904 -1.658 1.00 0.00 O HETATM 59 C32 UNL 1 0.084 0.149 -2.280 1.00 0.00 C HETATM 60 C33 UNL 1 -0.533 -0.705 -3.408 1.00 0.00 C HETATM 61 O28 UNL 1 0.508 -1.429 -3.984 1.00 0.00 O HETATM 62 C34 UNL 1 1.335 0.795 -2.746 1.00 0.00 C HETATM 63 O29 UNL 1 2.344 0.904 -1.781 1.00 0.00 O HETATM 64 C35 UNL 1 3.491 0.220 -2.162 1.00 0.00 C HETATM 65 O30 UNL 1 3.913 -0.570 -1.121 1.00 0.00 O HETATM 66 C36 UNL 1 4.899 -1.509 -1.476 1.00 0.00 C HETATM 67 C37 UNL 1 4.204 -2.736 -2.078 1.00 0.00 C HETATM 68 O31 UNL 1 5.182 -3.657 -2.410 1.00 0.00 O HETATM 69 C38 UNL 1 5.966 -0.951 -2.369 1.00 0.00 C HETATM 70 O32 UNL 1 7.206 -1.445 -1.975 1.00 0.00 O HETATM 71 C39 UNL 1 7.806 -2.207 -2.941 1.00 0.00 C HETATM 72 O33 UNL 1 8.246 -3.439 -2.532 1.00 0.00 O HETATM 73 C40 UNL 1 9.528 -3.391 -1.968 1.00 0.00 C HETATM 74 C41 UNL 1 9.754 -4.719 -1.282 1.00 0.00 C HETATM 75 O34 UNL 1 9.657 -5.723 -2.242 1.00 0.00 O HETATM 76 C42 UNL 1 10.586 -3.209 -3.026 1.00 0.00 C HETATM 77 O35 UNL 1 11.611 -2.368 -2.695 1.00 0.00 O HETATM 78 C43 UNL 1 12.871 -2.885 -2.825 1.00 0.00 C HETATM 79 O36 UNL 1 13.492 -2.881 -1.583 1.00 0.00 O HETATM 80 C44 UNL 1 14.562 -1.978 -1.509 1.00 0.00 C HETATM 81 C45 UNL 1 15.019 -1.965 -0.068 1.00 0.00 C HETATM 82 O37 UNL 1 16.074 -1.079 0.139 1.00 0.00 O HETATM 83 C46 UNL 1 15.649 -2.534 -2.361 1.00 0.00 C HETATM 84 O38 UNL 1 16.868 -1.912 -2.298 1.00 0.00 O HETATM 85 C47 UNL 1 17.895 -2.809 -1.954 1.00 0.00 C HETATM 86 O39 UNL 1 18.632 -2.424 -0.866 1.00 0.00 O HETATM 87 C48 UNL 1 19.685 -1.565 -1.193 1.00 0.00 C HETATM 88 C49 UNL 1 20.261 -0.988 0.076 1.00 0.00 C HETATM 89 O40 UNL 1 20.719 -2.048 0.860 1.00 0.00 O HETATM 90 C50 UNL 1 20.798 -2.264 -1.919 1.00 0.00 C HETATM 91 O41 UNL 1 21.439 -1.328 -2.736 1.00 0.00 O HETATM 92 C51 UNL 1 20.191 -3.360 -2.779 1.00 0.00 C HETATM 93 O42 UNL 1 20.255 -4.544 -2.083 1.00 0.00 O HETATM 94 C52 UNL 1 18.783 -2.972 -3.186 1.00 0.00 C HETATM 95 O43 UNL 1 18.848 -1.823 -3.949 1.00 0.00 O HETATM 96 C53 UNL 1 15.135 -2.534 -3.792 1.00 0.00 C HETATM 97 O44 UNL 1 15.327 -3.790 -4.404 1.00 0.00 O HETATM 98 C54 UNL 1 13.683 -2.192 -3.901 1.00 0.00 C HETATM 99 O45 UNL 1 13.520 -0.815 -3.916 1.00 0.00 O HETATM 100 C55 UNL 1 9.860 -2.527 -4.203 1.00 0.00 C HETATM 101 O46 UNL 1 9.066 -3.495 -4.831 1.00 0.00 O HETATM 102 C56 UNL 1 8.998 -1.448 -3.575 1.00 0.00 C HETATM 103 O47 UNL 1 9.753 -0.810 -2.607 1.00 0.00 O HETATM 104 C57 UNL 1 5.962 0.563 -2.246 1.00 0.00 C HETATM 105 O48 UNL 1 6.853 1.127 -3.190 1.00 0.00 O HETATM 106 C58 UNL 1 4.636 1.200 -2.437 1.00 0.00 C HETATM 107 O49 UNL 1 4.549 2.324 -1.624 1.00 0.00 O HETATM 108 C59 UNL 1 1.070 2.195 -3.221 1.00 0.00 C HETATM 109 O50 UNL 1 0.425 2.238 -4.449 1.00 0.00 O HETATM 110 C60 UNL 1 0.143 2.926 -2.243 1.00 0.00 C HETATM 111 O51 UNL 1 0.802 2.968 -1.024 1.00 0.00 O HETATM 112 H1 UNL 1 -5.124 2.048 -4.407 1.00 0.00 H HETATM 113 H2 UNL 1 -3.571 0.696 -2.422 1.00 0.00 H HETATM 114 H3 UNL 1 -5.354 0.688 -2.412 1.00 0.00 H HETATM 115 H4 UNL 1 -4.617 2.348 -0.960 1.00 0.00 H HETATM 116 H5 UNL 1 -5.913 5.388 -2.439 1.00 0.00 H HETATM 117 H6 UNL 1 -7.426 6.086 -1.967 1.00 0.00 H HETATM 118 H7 UNL 1 -7.023 6.373 0.533 1.00 0.00 H HETATM 119 H8 UNL 1 -9.652 7.312 -0.648 1.00 0.00 H HETATM 120 H9 UNL 1 -8.056 8.003 -0.982 1.00 0.00 H HETATM 121 H10 UNL 1 -9.747 8.361 1.189 1.00 0.00 H HETATM 122 H11 UNL 1 -10.629 6.049 0.472 1.00 0.00 H HETATM 123 H12 UNL 1 -11.899 5.964 1.688 1.00 0.00 H HETATM 124 H13 UNL 1 -10.397 5.394 3.575 1.00 0.00 H HETATM 125 H14 UNL 1 -12.098 6.982 3.939 1.00 0.00 H HETATM 126 H15 UNL 1 -13.301 5.731 4.549 1.00 0.00 H HETATM 127 H16 UNL 1 -12.197 5.522 6.317 1.00 0.00 H HETATM 128 H17 UNL 1 -12.915 2.927 5.102 1.00 0.00 H HETATM 129 H18 UNL 1 -12.519 1.275 5.796 1.00 0.00 H HETATM 130 H19 UNL 1 -10.964 -0.891 4.329 1.00 0.00 H HETATM 131 H20 UNL 1 -8.876 0.090 4.814 1.00 0.00 H HETATM 132 H21 UNL 1 -9.576 1.600 5.416 1.00 0.00 H HETATM 133 H22 UNL 1 -9.948 0.468 2.785 1.00 0.00 H HETATM 134 H23 UNL 1 -12.389 -0.977 7.687 1.00 0.00 H HETATM 135 H24 UNL 1 -11.953 -2.224 8.732 1.00 0.00 H HETATM 136 H25 UNL 1 -9.839 -4.319 8.023 1.00 0.00 H HETATM 137 H26 UNL 1 -8.956 -2.176 7.239 1.00 0.00 H HETATM 138 H27 UNL 1 -9.264 -1.437 8.903 1.00 0.00 H HETATM 139 H28 UNL 1 -7.594 -3.728 8.352 1.00 0.00 H HETATM 140 H29 UNL 1 -12.153 -3.143 10.547 1.00 0.00 H HETATM 141 H30 UNL 1 -10.612 -4.109 12.180 1.00 0.00 H HETATM 142 H31 UNL 1 -12.934 -5.524 9.816 1.00 0.00 H HETATM 143 H32 UNL 1 -10.259 -5.888 9.810 1.00 0.00 H HETATM 144 H33 UNL 1 -12.024 -4.902 7.240 1.00 0.00 H HETATM 145 H34 UNL 1 -13.797 -3.262 8.815 1.00 0.00 H HETATM 146 H35 UNL 1 -14.084 -1.375 6.342 1.00 0.00 H HETATM 147 H36 UNL 1 -12.315 -2.833 4.677 1.00 0.00 H HETATM 148 H37 UNL 1 -13.151 -0.772 3.691 1.00 0.00 H HETATM 149 H38 UNL 1 -15.165 -0.371 4.137 1.00 0.00 H HETATM 150 H39 UNL 1 -14.378 3.863 3.616 1.00 0.00 H HETATM 151 H40 UNL 1 -15.127 2.127 2.813 1.00 0.00 H HETATM 152 H41 UNL 1 -13.219 3.689 0.985 1.00 0.00 H HETATM 153 H42 UNL 1 -14.827 4.969 1.228 1.00 0.00 H HETATM 154 H43 UNL 1 -11.113 4.467 -1.123 1.00 0.00 H HETATM 155 H44 UNL 1 -9.233 2.796 0.158 1.00 0.00 H HETATM 156 H45 UNL 1 -9.020 4.084 -2.515 1.00 0.00 H HETATM 157 H46 UNL 1 -10.780 5.740 -2.350 1.00 0.00 H HETATM 158 H47 UNL 1 -4.573 6.018 -0.675 1.00 0.00 H HETATM 159 H48 UNL 1 -3.598 4.542 0.774 1.00 0.00 H HETATM 160 H49 UNL 1 -2.436 5.047 -1.199 1.00 0.00 H HETATM 161 H50 UNL 1 -3.132 6.457 -2.638 1.00 0.00 H HETATM 162 H51 UNL 1 -2.913 3.152 -3.284 1.00 0.00 H HETATM 163 H52 UNL 1 -1.476 2.062 -3.240 1.00 0.00 H HETATM 164 H53 UNL 1 0.393 -0.645 -1.524 1.00 0.00 H HETATM 165 H54 UNL 1 -1.300 -1.376 -3.004 1.00 0.00 H HETATM 166 H55 UNL 1 -0.967 -0.065 -4.201 1.00 0.00 H HETATM 167 H56 UNL 1 0.745 -2.212 -3.431 1.00 0.00 H HETATM 168 H57 UNL 1 1.692 0.203 -3.624 1.00 0.00 H HETATM 169 H58 UNL 1 3.255 -0.320 -3.092 1.00 0.00 H HETATM 170 H59 UNL 1 5.311 -1.876 -0.489 1.00 0.00 H HETATM 171 H60 UNL 1 3.567 -2.435 -2.934 1.00 0.00 H HETATM 172 H61 UNL 1 3.612 -3.176 -1.249 1.00 0.00 H HETATM 173 H62 UNL 1 4.738 -4.379 -2.929 1.00 0.00 H HETATM 174 H63 UNL 1 5.729 -1.283 -3.399 1.00 0.00 H HETATM 175 H64 UNL 1 7.114 -2.322 -3.801 1.00 0.00 H HETATM 176 H65 UNL 1 9.591 -2.620 -1.168 1.00 0.00 H HETATM 177 H66 UNL 1 9.003 -4.922 -0.496 1.00 0.00 H HETATM 178 H67 UNL 1 10.758 -4.778 -0.813 1.00 0.00 H HETATM 179 H68 UNL 1 8.701 -5.810 -2.461 1.00 0.00 H HETATM 180 H69 UNL 1 10.872 -4.199 -3.371 1.00 0.00 H HETATM 181 H70 UNL 1 12.844 -3.966 -3.160 1.00 0.00 H HETATM 182 H71 UNL 1 14.269 -0.939 -1.748 1.00 0.00 H HETATM 183 H72 UNL 1 15.313 -2.990 0.268 1.00 0.00 H HETATM 184 H73 UNL 1 14.189 -1.650 0.601 1.00 0.00 H HETATM 185 H74 UNL 1 15.727 -0.145 0.016 1.00 0.00 H HETATM 186 H75 UNL 1 15.773 -3.614 -2.100 1.00 0.00 H HETATM 187 H76 UNL 1 17.480 -3.827 -1.769 1.00 0.00 H HETATM 188 H77 UNL 1 19.337 -0.732 -1.838 1.00 0.00 H HETATM 189 H78 UNL 1 21.166 -0.398 -0.209 1.00 0.00 H HETATM 190 H79 UNL 1 19.569 -0.341 0.627 1.00 0.00 H HETATM 191 H80 UNL 1 21.018 -1.709 1.732 1.00 0.00 H HETATM 192 H81 UNL 1 21.507 -2.670 -1.184 1.00 0.00 H HETATM 193 H82 UNL 1 21.406 -0.409 -2.356 1.00 0.00 H HETATM 194 H83 UNL 1 20.790 -3.431 -3.718 1.00 0.00 H HETATM 195 H84 UNL 1 21.212 -4.840 -2.101 1.00 0.00 H HETATM 196 H85 UNL 1 18.396 -3.788 -3.823 1.00 0.00 H HETATM 197 H86 UNL 1 18.855 -2.009 -4.923 1.00 0.00 H HETATM 198 H87 UNL 1 15.749 -1.828 -4.368 1.00 0.00 H HETATM 199 H88 UNL 1 15.523 -4.413 -3.663 1.00 0.00 H HETATM 200 H89 UNL 1 13.337 -2.630 -4.888 1.00 0.00 H HETATM 201 H90 UNL 1 14.313 -0.434 -4.369 1.00 0.00 H HETATM 202 H91 UNL 1 10.607 -2.124 -4.914 1.00 0.00 H HETATM 203 H92 UNL 1 9.579 -3.994 -5.509 1.00 0.00 H HETATM 204 H93 UNL 1 8.649 -0.756 -4.367 1.00 0.00 H HETATM 205 H94 UNL 1 9.550 0.140 -2.499 1.00 0.00 H HETATM 206 H95 UNL 1 6.368 0.800 -1.238 1.00 0.00 H HETATM 207 H96 UNL 1 6.513 0.811 -4.079 1.00 0.00 H HETATM 208 H97 UNL 1 4.554 1.559 -3.496 1.00 0.00 H HETATM 209 H98 UNL 1 5.170 2.998 -2.027 1.00 0.00 H HETATM 210 H99 UNL 1 2.022 2.732 -3.291 1.00 0.00 H HETATM 211 HA0 UNL 1 0.673 1.481 -5.027 1.00 0.00 H HETATM 212 HA1 UNL 1 0.004 3.941 -2.613 1.00 0.00 H HETATM 213 HA2 UNL 1 0.732 2.096 -0.542 1.00 0.00 H CONECT 1 2 112 CONECT 2 3 113 114 CONECT 3 4 55 115 CONECT 4 5 CONECT 5 6 51 116 CONECT 6 7 CONECT 7 8 49 117 CONECT 8 9 11 118 CONECT 9 10 119 120 CONECT 10 121 CONECT 11 12 CONECT 12 13 47 122 CONECT 13 14 CONECT 14 15 45 123 CONECT 15 16 18 124 CONECT 16 17 125 126 CONECT 17 127 CONECT 18 19 CONECT 19 20 43 128 CONECT 20 21 CONECT 21 22 41 129 CONECT 22 23 25 130 CONECT 23 24 131 132 CONECT 24 133 CONECT 25 26 CONECT 26 27 39 134 CONECT 27 28 CONECT 28 29 37 135 CONECT 29 30 32 136 CONECT 30 31 137 138 CONECT 31 139 CONECT 32 33 CONECT 33 34 35 140 CONECT 34 141 CONECT 35 36 37 142 CONECT 36 143 CONECT 37 38 144 CONECT 38 145 CONECT 39 40 41 146 CONECT 40 147 CONECT 41 42 148 CONECT 42 149 CONECT 43 44 45 150 CONECT 44 151 CONECT 45 46 152 CONECT 46 153 CONECT 47 48 49 154 CONECT 48 155 CONECT 49 50 156 CONECT 50 157 CONECT 51 52 53 158 CONECT 52 159 CONECT 53 54 55 160 CONECT 54 161 CONECT 55 56 162 CONECT 56 57 CONECT 57 58 110 163 CONECT 58 59 CONECT 59 60 62 164 CONECT 60 61 165 166 CONECT 61 167 CONECT 62 63 108 168 CONECT 63 64 CONECT 64 65 106 169 CONECT 65 66 CONECT 66 67 69 170 CONECT 67 68 171 172 CONECT 68 173 CONECT 69 70 104 174 CONECT 70 71 CONECT 71 72 102 175 CONECT 72 73 CONECT 73 74 76 176 CONECT 74 75 177 178 CONECT 75 179 CONECT 76 77 100 180 CONECT 77 78 CONECT 78 79 98 181 CONECT 79 80 CONECT 80 81 83 182 CONECT 81 82 183 184 CONECT 82 185 CONECT 83 84 96 186 CONECT 84 85 CONECT 85 86 94 187 CONECT 86 87 CONECT 87 88 90 188 CONECT 88 89 189 190 CONECT 89 191 CONECT 90 91 92 192 CONECT 91 193 CONECT 92 93 94 194 CONECT 93 195 CONECT 94 95 196 CONECT 95 197 CONECT 96 97 98 198 CONECT 97 199 CONECT 98 99 200 CONECT 99 201 CONECT 100 101 102 202 CONECT 101 203 CONECT 102 103 204 CONECT 103 205 CONECT 104 105 106 206 CONECT 105 207 CONECT 106 107 208 CONECT 107 209 CONECT 108 109 110 210 CONECT 109 211 CONECT 110 111 212 CONECT 111 213 END SMILES for HMDB0012999 (Maltodecaose)OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@H]6CO)O[C@H]5CO)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for HMDB0012999 (Maltodecaose)InChI=1S/C60H102O51/c61-1-11-21(71)22(72)33(83)52(94-11)104-43-13(3-63)96-54(35(85)24(43)74)106-45-15(5-65)98-56(37(87)26(45)76)108-47-17(7-67)100-58(39(89)28(47)78)110-49-19(9-69)102-60(41(91)30(49)80)111-50-20(10-70)101-59(40(90)31(50)81)109-48-18(8-68)99-57(38(88)29(48)79)107-46-16(6-66)97-55(36(86)27(46)77)105-44-14(4-64)95-53(34(84)25(44)75)103-42-12(2-62)93-51(92)32(82)23(42)73/h11-92H,1-10H2/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,42+,43-,44+,45-,46+,47-,48+,49-,50-,51?,52-,53+,54-,55+,56-,57+,58-,59-,60-/m0/s1 3D Structure for HMDB0012999 (Maltodecaose) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H102O51 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1639.4213 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1638.538798986 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2S,3R,4S,5S,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 37331-89-8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@H]6CO)O[C@H]5CO)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H102O51/c61-1-11-21(71)22(72)33(83)52(94-11)104-43-13(3-63)96-54(35(85)24(43)74)106-45-15(5-65)98-56(37(87)26(45)76)108-47-17(7-67)100-58(39(89)28(47)78)110-49-19(9-69)102-60(41(91)30(49)80)111-50-20(10-70)101-59(40(90)31(50)81)109-48-18(8-68)99-57(38(88)29(48)79)107-46-16(6-66)97-55(36(86)27(46)77)105-44-14(4-64)95-53(34(84)25(44)75)103-42-12(2-62)93-51(92)32(82)23(42)73/h11-92H,1-10H2/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,42+,43-,44+,45-,46+,47-,48+,49-,50-,51?,52-,53+,54-,55+,56-,57+,58-,59-,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RJQKKZNUWRIHCS-VBNQBVOGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB029240 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032558 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481573 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | CE2839 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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