Showing metabocard for (3S,13Z)-3-Hydroxydocosenoyl-CoA (HMDB0062200)
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| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-02-24 01:29:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2023-02-21 17:30:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0062200 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (3S,13Z)-3-Hydroxydocosenoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3S,13Z)-3-Hydroxydocosenoyl-CoA, also known as 3(S)-hydroxy-13-cis-docosenoyl-CoA, belongs to the class of organic compounds known as very long-chain fatty acyl CoAs. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. (3S,13Z)-3-Hydroxydocosenoyl-CoA is considered to be a practically insoluble (in water) and relatively neutral molecule. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0062200 ((3S,13Z)-3-Hydroxydocosenoyl-CoA)
Mrv1652307131819172D
72 74 0 0 1 0 999 V2000
13.2864 -10.3210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6190 -9.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0315 -11.1054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9515 -10.3210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2065 -11.1054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5164 -11.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 -14.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2834 -14.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8262 -14.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 -14.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 -14.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 -13.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 -13.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 -12.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4257 -12.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -11.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 -11.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4421 -9.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 -10.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2671 -9.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -11.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4257 -10.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2834 -10.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9334 -10.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5833 -10.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1084 -9.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1084 -11.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7584 -9.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7584 -11.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1084 -10.6494 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.7584 -10.6494 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.1670 -10.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -11.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8965 -12.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5465 -12.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -12.5981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -13.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0710 -10.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6843 -10.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4065 -9.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3987 -10.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6843 -11.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2271 -9.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1131 -10.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3987 -11.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1131 -11.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8275 -10.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2834 -15.5995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9980 -16.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9980 -16.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7124 -15.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4270 -16.0121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1414 -15.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8558 -16.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5703 -15.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2847 -16.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9992 -15.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7136 -16.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4283 -15.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1427 -16.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8571 -15.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8571 -14.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1426 -14.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4281 -14.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7137 -14.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9991 -14.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2847 -14.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4271 -16.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5716 -14.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5716 -16.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2859 -15.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2859 -14.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
3 6 1 6 0 0 0
4 32 1 1 0 0 0
5 4 1 0 0 0 0
5 33 1 6 0 0 0
9 7 1 0 0 0 0
7 8 1 0 0 0 0
10 9 1 0 0 0 0
13 10 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
13 12 1 0 0 0 0
16 14 1 0 0 0 0
16 15 2 0 0 0 0
16 21 1 0 0 0 0
19 17 1 0 0 0 0
17 23 1 0 0 0 0
19 18 1 0 0 0 0
21 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 6 0 0 0
23 30 1 0 0 0 0
30 24 1 0 0 0 0
24 31 1 0 0 0 0
31 25 1 0 0 0 0
32 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 1 0 0 0 0
33 36 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 2 0 0 0 0
42 39 1 0 0 0 0
43 40 2 0 0 0 0
44 41 1 0 0 0 0
43 41 1 0 0 0 0
45 42 2 0 0 0 0
46 44 2 0 0 0 0
47 44 1 0 0 0 0
46 45 1 0 0 0 0
48 50 1 0 0 0 0
50 49 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
8 48 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
52 68 1 6 0 0 0
61 70 1 0 0 0 0
69 62 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
69 72 1 0 0 0 0
M END
3D MOL for HMDB0062200 ((3S,13Z)-3-Hydroxydocosenoyl-CoA)HMDB0062200
RDKit 3D
(3S,13Z)-3-Hydroxydocosenoyl-CoA
148150 0 0 0 0 0 0 0 0999 V2000
14.9631 -5.1346 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0481 -4.6942 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6774 -3.6334 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0740 -2.3952 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9439 -1.6722 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8959 -1.2270 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7492 -0.4633 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3159 0.7858 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2948 1.5967 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0366 2.8432 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7715 3.5924 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8649 4.1510 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0806 3.0278 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1848 3.5572 2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1967 4.5794 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0749 4.3607 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3223 3.9329 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0406 3.8983 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 3.0379 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1946 1.5760 -0.6130 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5176 1.0292 -1.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 0.8778 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 1.1897 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 2.2335 -0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 0.1856 -2.3328 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -1.4788 -2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1680 -2.1784 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 -2.0382 -1.5711 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 -2.5791 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 -3.2256 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6541 -2.3232 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 -3.0282 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 -2.6410 0.6552 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 -1.2928 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0947 -0.3726 0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 -0.9757 2.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9796 -2.1528 3.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 -0.0553 2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 1.2638 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0957 0.1891 4.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4183 -0.6883 2.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5115 0.1171 2.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9456 -0.5478 2.1725 P 0 0 0 0 0 5 0 0 0 0 0 0
-9.0900 0.2944 2.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1069 -2.0876 2.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0567 -0.6956 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9025 0.5800 -0.1948 P 0 0 0 0 0 5 0 0 0 0 0 0
-8.8705 1.7240 0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0866 0.9836 -1.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5195 0.1993 -0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7669 -1.1231 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2011 -1.5238 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0985 -0.7967 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2934 -0.7552 -0.4188 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1061 0.3969 -0.0938 N 0 0 0 0 0 0 0 0 0 0 0 0
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-16.2315 2.3189 -0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.4165 1.7628 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1497 2.1965 2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
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-17.1631 1.4128 3.2726 N 0 0 0 0 0 0 0 0 0 0 0 0
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-15.7253 0.5743 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0124 -0.9107 -1.8602 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.2248 3.3203 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7516 5.5064 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 0
6 85 1 0
7 86 1 0
7 87 1 0
8 88 1 0
8 89 1 0
9 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
13 97 1 0
14 98 1 0
14 99 1 0
15100 1 0
15101 1 0
16102 1 0
16103 1 0
17104 1 0
17105 1 0
18106 1 0
18107 1 0
19108 1 0
19109 1 0
20110 1 1
21111 1 0
22112 1 0
22113 1 0
26114 1 0
26115 1 0
27116 1 0
27117 1 0
28118 1 0
31119 1 0
31120 1 0
32121 1 0
32122 1 0
33123 1 0
36124 1 1
37125 1 0
39126 1 0
39127 1 0
39128 1 0
40129 1 0
40130 1 0
40131 1 0
41132 1 0
41133 1 0
45134 1 0
49135 1 0
51136 1 0
51137 1 0
52138 1 1
54139 1 1
56140 1 0
60141 1 0
60142 1 0
62143 1 0
65144 1 6
66145 1 0
67146 1 6
71147 1 0
72148 1 0
M END
3D SDF for HMDB0062200 ((3S,13Z)-3-Hydroxydocosenoyl-CoA)
Mrv1652307131819172D
72 74 0 0 1 0 999 V2000
13.2864 -10.3210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6190 -9.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0315 -11.1054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9515 -10.3210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2065 -11.1054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5164 -11.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 -14.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2834 -14.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8262 -14.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 -14.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 -14.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 -13.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 -13.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 -12.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4257 -12.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -11.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 -11.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4421 -9.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 -10.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2671 -9.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -11.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4257 -10.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2834 -10.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9334 -10.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5833 -10.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1084 -9.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1084 -11.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7584 -9.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7584 -11.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1084 -10.6494 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.7584 -10.6494 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.1670 -10.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -11.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8965 -12.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5465 -12.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -12.5981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -13.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0710 -10.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6843 -10.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4065 -9.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3987 -10.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6843 -11.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2271 -9.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1131 -10.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3987 -11.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1131 -11.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8275 -10.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2834 -15.5995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9980 -16.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9980 -16.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7124 -15.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4270 -16.0121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1414 -15.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8558 -16.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5703 -15.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2847 -16.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9992 -15.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7136 -16.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4283 -15.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1427 -16.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8571 -15.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8571 -14.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1426 -14.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4281 -14.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7137 -14.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9991 -14.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2847 -14.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4271 -16.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5716 -14.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5716 -16.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2859 -15.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2859 -14.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
3 6 1 6 0 0 0
4 32 1 1 0 0 0
5 4 1 0 0 0 0
5 33 1 6 0 0 0
9 7 1 0 0 0 0
7 8 1 0 0 0 0
10 9 1 0 0 0 0
13 10 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
13 12 1 0 0 0 0
16 14 1 0 0 0 0
16 15 2 0 0 0 0
16 21 1 0 0 0 0
19 17 1 0 0 0 0
17 23 1 0 0 0 0
19 18 1 0 0 0 0
21 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 6 0 0 0
23 30 1 0 0 0 0
30 24 1 0 0 0 0
24 31 1 0 0 0 0
31 25 1 0 0 0 0
32 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 1 0 0 0 0
33 36 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 2 0 0 0 0
42 39 1 0 0 0 0
43 40 2 0 0 0 0
44 41 1 0 0 0 0
43 41 1 0 0 0 0
45 42 2 0 0 0 0
46 44 2 0 0 0 0
47 44 1 0 0 0 0
46 45 1 0 0 0 0
48 50 1 0 0 0 0
50 49 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
8 48 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
52 68 1 6 0 0 0
61 70 1 0 0 0 0
69 62 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
69 72 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0062200
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC\C=C/CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t31-,32+,36+,37+,38-,42+/m0/s1
> <INCHI_KEY>
FIPHCVZAQUEADL-GXBGOWBASA-N
> <FORMULA>
C43H76N7O18P3S
> <MOLECULAR_WEIGHT>
1104.09
> <EXACT_MASS>
1103.418040803
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
112.04399775154208
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S,13Z)-3-hydroxydocos-13-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
3.19
> <JCHEM_LOGP>
1.672988645185376
> <ALOGPS_LOGS>
-3.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9001207347761846
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999
> <JCHEM_REFRACTIVITY>
266.88599999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.91e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-({2-[(2-{[(3S,13Z)-3-hydroxydocos-13-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0062200 ((3S,13Z)-3-Hydroxydocosenoyl-CoA)HMDB0062200
RDKit 3D
(3S,13Z)-3-Hydroxydocosenoyl-CoA
148150 0 0 0 0 0 0 0 0999 V2000
14.9631 -5.1346 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0481 -4.6942 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6774 -3.6334 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0740 -2.3952 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9439 -1.6722 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8959 -1.2270 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7492 -0.4633 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3159 0.7858 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2948 1.5967 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0366 2.8432 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7715 3.5924 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8649 4.1510 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0806 3.0278 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1848 3.5572 2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1967 4.5794 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0749 4.3607 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3223 3.9329 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0406 3.8983 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 3.0379 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1946 1.5760 -0.6130 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5176 1.0292 -1.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 0.8778 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 1.1897 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 2.2335 -0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 0.1856 -2.3328 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -1.4788 -2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1680 -2.1784 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 -2.0382 -1.5711 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 -2.5791 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 -3.2256 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6541 -2.3232 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 -3.0282 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 -2.6410 0.6552 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 -1.2928 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0947 -0.3726 0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 -0.9757 2.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9796 -2.1528 3.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 -0.0553 2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 1.2638 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0957 0.1891 4.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4183 -0.6883 2.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5115 0.1171 2.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9456 -0.5478 2.1725 P 0 0 0 0 0 5 0 0 0 0 0 0
-9.0900 0.2944 2.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1069 -2.0876 2.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0567 -0.6956 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9025 0.5800 -0.1948 P 0 0 0 0 0 5 0 0 0 0 0 0
-8.8705 1.7240 0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0866 0.9836 -1.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5195 0.1993 -0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7669 -1.1231 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2011 -1.5238 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0985 -0.7967 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2934 -0.7552 -0.4188 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1061 0.3969 -0.0938 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.4296 1.4764 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2315 2.3189 -0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.4165 1.7628 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1497 2.1965 2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8427 3.4300 2.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.1631 1.4128 3.2726 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.4892 0.2285 3.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7934 -0.1534 2.2377 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.7253 0.5743 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0124 -0.9107 -1.8602 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.8625 -1.8077 -2.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5739 -1.3664 -1.9112 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4094 -2.4934 -2.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6018 -2.2060 -4.1410 P 0 0 0 0 0 5 0 0 0 0 0 0
-10.6406 -1.0510 -3.8821 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6931 -3.4941 -4.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6780 -1.6399 -5.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0177 -4.7755 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9947 -6.2289 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6370 -4.7256 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0433 -4.4098 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9092 -5.5867 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9154 -3.3962 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5718 -4.0873 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4549 -1.6727 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9201 -2.5615 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5045 -2.2842 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3823 -0.7782 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3334 -0.5683 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4187 -2.1237 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0908 -0.1195 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2277 -1.0916 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9643 0.3833 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9957 1.2617 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7062 1.0858 -2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2248 3.3203 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6542 3.1111 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1723 4.5234 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1304 4.8478 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4451 4.7279 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9046 2.4577 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6790 2.2987 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8451 3.9613 3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6472 2.6431 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7516 5.5064 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7950 4.9980 2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3831 5.2610 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3977 3.5521 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8104 2.9618 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9679 4.6850 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3477 3.5573 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6578 4.9342 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1114 3.1464 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 3.4619 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 1.3079 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0749 0.2047 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 1.2367 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 -0.1899 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0332 -1.4316 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -2.0539 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2869 -1.6072 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 -3.2339 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 -1.5087 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 -2.7368 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 -1.2261 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 -4.1301 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7409 -2.8459 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 -3.3854 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0149 -0.4747 2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8735 -2.5639 3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 1.5061 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4173 2.0372 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6268 1.2631 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 -0.5885 4.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4828 1.1989 4.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 0.1480 4.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 -1.6762 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3516 -0.7610 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7652 -2.1094 3.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2100 1.3665 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1519 -1.7383 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4420 -1.4156 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2393 -2.6317 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9323 -1.6410 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1119 1.6852 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6919 4.1463 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5088 3.6923 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5416 -0.3575 4.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1407 0.0502 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9231 -1.6043 -3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0094 -0.5546 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2640 -4.3185 -4.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2330 -1.7425 -6.2347 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 2 0
10 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
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
38 40 1 0
38 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
43 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
47 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
54 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
69 72 1 0
67 52 1 0
64 55 1 0
64 58 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 0
6 85 1 0
7 86 1 0
7 87 1 0
8 88 1 0
8 89 1 0
9 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
13 97 1 0
14 98 1 0
14 99 1 0
15100 1 0
15101 1 0
16102 1 0
16103 1 0
17104 1 0
17105 1 0
18106 1 0
18107 1 0
19108 1 0
19109 1 0
20110 1 1
21111 1 0
22112 1 0
22113 1 0
26114 1 0
26115 1 0
27116 1 0
27117 1 0
28118 1 0
31119 1 0
31120 1 0
32121 1 0
32122 1 0
33123 1 0
36124 1 1
37125 1 0
39126 1 0
39127 1 0
39128 1 0
40129 1 0
40130 1 0
40131 1 0
41132 1 0
41133 1 0
45134 1 0
49135 1 0
51136 1 0
51137 1 0
52138 1 1
54139 1 1
56140 1 0
60141 1 0
60142 1 0
62143 1 0
65144 1 6
66145 1 0
67146 1 6
71147 1 0
72148 1 0
M END
PDB for HMDB0062200 ((3S,13Z)-3-Hydroxydocosenoyl-CoA)HEADER PROTEIN 13-JUL-18 NONE TITLE NULL COMPND MOLECULE: SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-JUL-18 0 HETATM 1 C UNK 0 24.801 -19.266 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 23.555 -18.361 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 24.325 -20.730 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 22.309 -19.266 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 22.785 -20.730 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 25.231 -21.976 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 12.209 -26.809 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 13.596 -27.579 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 10.876 -27.579 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 9.542 -26.809 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 8.208 -27.579 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 10.928 -24.499 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.542 -25.269 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 10.928 -22.959 0.000 0.00 0.00 N+0 HETATM 15 O UNK 0 8.261 -22.959 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 9.595 -22.189 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.262 -20.649 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 10.159 -18.545 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.928 -19.879 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.699 -18.545 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.595 -20.649 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 8.261 -19.879 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 13.596 -19.879 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 16.676 -19.879 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 19.755 -19.879 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 15.136 -18.339 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 15.136 -21.419 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 18.216 -18.339 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 18.216 -21.419 0.000 0.00 0.00 O+0 HETATM 30 P UNK 0 15.136 -19.879 0.000 0.00 0.00 P+0 HETATM 31 P UNK 0 18.216 -19.879 0.000 0.00 0.00 P+0 HETATM 32 C UNK 0 20.845 -18.790 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 21.880 -21.976 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 20.340 -23.516 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 23.420 -23.516 0.000 0.00 0.00 O+0 HETATM 36 P UNK 0 21.880 -23.516 0.000 0.00 0.00 P+0 HETATM 37 O UNK 0 21.880 -25.056 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 26.266 -18.790 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 27.411 -19.820 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 26.892 -17.383 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 28.744 -19.050 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 27.411 -21.360 0.000 0.00 0.00 N+0 HETATM 43 N UNK 0 28.424 -17.544 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 30.078 -19.820 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 28.744 -22.130 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 30.078 -21.360 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 31.411 -19.050 0.000 0.00 0.00 N+0 HETATM 48 S UNK 0 13.596 -29.119 0.000 0.00 0.00 S+0 HETATM 49 O UNK 0 14.930 -31.429 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 14.930 -29.889 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 16.263 -29.119 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 17.597 -29.889 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 18.931 -29.119 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 20.264 -29.889 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 21.598 -29.119 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.931 -29.889 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 24.265 -29.119 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 25.599 -29.890 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 26.933 -29.120 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 28.266 -29.890 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 29.600 -29.120 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 29.600 -27.580 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 28.266 -26.810 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 26.932 -27.580 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 25.599 -26.810 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 24.265 -27.579 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 22.931 -26.809 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 17.597 -31.429 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 30.934 -26.810 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 30.934 -29.890 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 32.267 -29.120 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 32.267 -27.580 0.000 0.00 0.00 C+0 CONECT 1 38 2 3 CONECT 2 1 4 CONECT 3 1 5 6 CONECT 4 2 32 5 CONECT 5 3 4 33 CONECT 6 3 CONECT 7 9 8 CONECT 8 7 48 CONECT 9 7 10 CONECT 10 9 13 11 CONECT 11 10 CONECT 12 14 13 CONECT 13 10 12 CONECT 14 12 16 CONECT 15 16 CONECT 16 14 15 21 CONECT 17 19 23 CONECT 18 19 CONECT 19 17 18 21 20 CONECT 20 19 CONECT 21 16 19 22 CONECT 22 21 CONECT 23 17 30 CONECT 24 30 31 CONECT 25 31 32 CONECT 26 30 CONECT 27 30 CONECT 28 31 CONECT 29 31 CONECT 30 23 24 26 27 CONECT 31 24 25 28 29 CONECT 32 4 25 CONECT 33 5 36 CONECT 34 36 CONECT 35 36 CONECT 36 33 34 35 37 CONECT 37 36 CONECT 38 1 39 40 CONECT 39 38 41 42 CONECT 40 38 43 CONECT 41 39 44 43 CONECT 42 39 45 CONECT 43 40 41 CONECT 44 41 46 47 CONECT 45 42 46 CONECT 46 44 45 CONECT 47 44 CONECT 48 50 8 CONECT 49 50 CONECT 50 48 49 51 CONECT 51 50 52 CONECT 52 51 53 68 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 70 CONECT 62 63 69 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 CONECT 68 52 CONECT 69 62 72 CONECT 70 61 71 CONECT 71 70 72 CONECT 72 71 69 MASTER 0 0 0 0 0 0 0 0 72 0 148 0 END 3D PDB for HMDB0062200 ((3S,13Z)-3-Hydroxydocosenoyl-CoA)COMPND HMDB0062200 HETATM 1 C1 UNL 1 14.963 -5.135 -1.418 1.00 0.00 C HETATM 2 C2 UNL 1 14.048 -4.694 -0.307 1.00 0.00 C HETATM 3 C3 UNL 1 14.677 -3.633 0.577 1.00 0.00 C HETATM 4 C4 UNL 1 15.074 -2.395 -0.148 1.00 0.00 C HETATM 5 C5 UNL 1 13.944 -1.672 -0.835 1.00 0.00 C HETATM 6 C6 UNL 1 12.896 -1.227 0.138 1.00 0.00 C HETATM 7 C7 UNL 1 11.749 -0.463 -0.520 1.00 0.00 C HETATM 8 C8 UNL 1 12.316 0.786 -1.208 1.00 0.00 C HETATM 9 C9 UNL 1 11.295 1.597 -1.855 1.00 0.00 C HETATM 10 C10 UNL 1 11.037 2.843 -1.577 1.00 0.00 C HETATM 11 C11 UNL 1 11.772 3.592 -0.542 1.00 0.00 C HETATM 12 C12 UNL 1 10.865 4.151 0.527 1.00 0.00 C HETATM 13 C13 UNL 1 10.081 3.028 1.187 1.00 0.00 C HETATM 14 C14 UNL 1 9.185 3.557 2.255 1.00 0.00 C HETATM 15 C15 UNL 1 8.197 4.579 1.909 1.00 0.00 C HETATM 16 C16 UNL 1 7.075 4.361 1.004 1.00 0.00 C HETATM 17 C17 UNL 1 7.322 3.933 -0.397 1.00 0.00 C HETATM 18 C18 UNL 1 6.041 3.898 -1.209 1.00 0.00 C HETATM 19 C19 UNL 1 4.957 3.038 -0.724 1.00 0.00 C HETATM 20 C20 UNL 1 5.195 1.576 -0.613 1.00 0.00 C HETATM 21 O1 UNL 1 5.518 1.029 -1.843 1.00 0.00 O HETATM 22 C21 UNL 1 3.927 0.878 -0.045 1.00 0.00 C HETATM 23 C22 UNL 1 2.824 1.190 -0.970 1.00 0.00 C HETATM 24 O2 UNL 1 2.193 2.234 -0.727 1.00 0.00 O HETATM 25 S1 UNL 1 2.392 0.186 -2.333 1.00 0.00 S HETATM 26 C23 UNL 1 3.009 -1.479 -2.194 1.00 0.00 C HETATM 27 C24 UNL 1 2.168 -2.178 -1.106 1.00 0.00 C HETATM 28 N1 UNL 1 0.791 -2.038 -1.571 1.00 0.00 N HETATM 29 C25 UNL 1 -0.319 -2.579 -0.872 1.00 0.00 C HETATM 30 O3 UNL 1 -0.127 -3.226 0.182 1.00 0.00 O HETATM 31 C26 UNL 1 -1.654 -2.323 -1.465 1.00 0.00 C HETATM 32 C27 UNL 1 -2.761 -3.028 -0.731 1.00 0.00 C HETATM 33 N2 UNL 1 -2.798 -2.641 0.655 1.00 0.00 N HETATM 34 C28 UNL 1 -2.967 -1.293 1.095 1.00 0.00 C HETATM 35 O4 UNL 1 -3.095 -0.373 0.248 1.00 0.00 O HETATM 36 C29 UNL 1 -2.992 -0.976 2.535 1.00 0.00 C HETATM 37 O5 UNL 1 -2.980 -2.153 3.286 1.00 0.00 O HETATM 38 C30 UNL 1 -4.126 -0.055 2.897 1.00 0.00 C HETATM 39 C31 UNL 1 -4.003 1.264 2.146 1.00 0.00 C HETATM 40 C32 UNL 1 -4.096 0.189 4.371 1.00 0.00 C HETATM 41 C33 UNL 1 -5.418 -0.688 2.407 1.00 0.00 C HETATM 42 O6 UNL 1 -6.512 0.117 2.702 1.00 0.00 O HETATM 43 P1 UNL 1 -7.946 -0.548 2.173 1.00 0.00 P HETATM 44 O7 UNL 1 -9.090 0.294 2.704 1.00 0.00 O HETATM 45 O8 UNL 1 -8.107 -2.088 2.858 1.00 0.00 O HETATM 46 O9 UNL 1 -8.057 -0.696 0.494 1.00 0.00 O HETATM 47 P2 UNL 1 -8.902 0.580 -0.195 1.00 0.00 P HETATM 48 O10 UNL 1 -8.871 1.724 0.790 1.00 0.00 O HETATM 49 O11 UNL 1 -8.087 0.984 -1.636 1.00 0.00 O HETATM 50 O12 UNL 1 -10.520 0.199 -0.510 1.00 0.00 O HETATM 51 C34 UNL 1 -10.767 -1.123 -0.229 1.00 0.00 C HETATM 52 C35 UNL 1 -12.201 -1.524 -0.490 1.00 0.00 C HETATM 53 O13 UNL 1 -13.099 -0.797 0.279 1.00 0.00 O HETATM 54 C36 UNL 1 -14.293 -0.755 -0.419 1.00 0.00 C HETATM 55 N3 UNL 1 -15.106 0.397 -0.094 1.00 0.00 N HETATM 56 C37 UNL 1 -15.430 1.476 -0.811 1.00 0.00 C HETATM 57 N4 UNL 1 -16.231 2.319 -0.098 1.00 0.00 N HETATM 58 C38 UNL 1 -16.417 1.763 1.085 1.00 0.00 C HETATM 59 C39 UNL 1 -17.150 2.197 2.185 1.00 0.00 C HETATM 60 N5 UNL 1 -17.843 3.430 2.109 1.00 0.00 N HETATM 61 N6 UNL 1 -17.163 1.413 3.273 1.00 0.00 N HETATM 62 C40 UNL 1 -16.489 0.229 3.320 1.00 0.00 C HETATM 63 N7 UNL 1 -15.793 -0.153 2.238 1.00 0.00 N HETATM 64 C41 UNL 1 -15.725 0.574 1.099 1.00 0.00 C HETATM 65 C42 UNL 1 -14.012 -0.911 -1.860 1.00 0.00 C HETATM 66 O14 UNL 1 -14.862 -1.808 -2.512 1.00 0.00 O HETATM 67 C43 UNL 1 -12.574 -1.366 -1.911 1.00 0.00 C HETATM 68 O15 UNL 1 -12.409 -2.493 -2.703 1.00 0.00 O HETATM 69 P3 UNL 1 -11.602 -2.206 -4.141 1.00 0.00 P HETATM 70 O16 UNL 1 -10.641 -1.051 -3.882 1.00 0.00 O HETATM 71 O17 UNL 1 -10.693 -3.494 -4.701 1.00 0.00 O HETATM 72 O18 UNL 1 -12.678 -1.640 -5.344 1.00 0.00 O HETATM 73 H1 UNL 1 16.018 -4.775 -1.267 1.00 0.00 H HETATM 74 H2 UNL 1 14.995 -6.229 -1.447 1.00 0.00 H HETATM 75 H3 UNL 1 14.637 -4.726 -2.413 1.00 0.00 H HETATM 76 H4 UNL 1 13.043 -4.410 -0.613 1.00 0.00 H HETATM 77 H5 UNL 1 13.909 -5.587 0.378 1.00 0.00 H HETATM 78 H6 UNL 1 13.915 -3.396 1.355 1.00 0.00 H HETATM 79 H7 UNL 1 15.572 -4.087 1.038 1.00 0.00 H HETATM 80 H8 UNL 1 15.455 -1.673 0.634 1.00 0.00 H HETATM 81 H9 UNL 1 15.920 -2.562 -0.849 1.00 0.00 H HETATM 82 H10 UNL 1 13.505 -2.284 -1.660 1.00 0.00 H HETATM 83 H11 UNL 1 14.382 -0.778 -1.318 1.00 0.00 H HETATM 84 H12 UNL 1 13.333 -0.568 0.900 1.00 0.00 H HETATM 85 H13 UNL 1 12.419 -2.124 0.591 1.00 0.00 H HETATM 86 H14 UNL 1 11.091 -0.119 0.279 1.00 0.00 H HETATM 87 H15 UNL 1 11.228 -1.092 -1.246 1.00 0.00 H HETATM 88 H16 UNL 1 12.964 0.383 -2.042 1.00 0.00 H HETATM 89 H17 UNL 1 12.996 1.262 -0.520 1.00 0.00 H HETATM 90 H18 UNL 1 10.706 1.086 -2.642 1.00 0.00 H HETATM 91 H19 UNL 1 10.225 3.320 -2.164 1.00 0.00 H HETATM 92 H20 UNL 1 12.654 3.111 -0.138 1.00 0.00 H HETATM 93 H21 UNL 1 12.172 4.523 -1.075 1.00 0.00 H HETATM 94 H22 UNL 1 10.130 4.848 0.085 1.00 0.00 H HETATM 95 H23 UNL 1 11.445 4.728 1.282 1.00 0.00 H HETATM 96 H24 UNL 1 10.905 2.458 1.761 1.00 0.00 H HETATM 97 H25 UNL 1 9.679 2.299 0.514 1.00 0.00 H HETATM 98 H26 UNL 1 9.845 3.961 3.072 1.00 0.00 H HETATM 99 H27 UNL 1 8.647 2.643 2.679 1.00 0.00 H HETATM 100 H28 UNL 1 8.752 5.506 1.497 1.00 0.00 H HETATM 101 H29 UNL 1 7.795 4.998 2.901 1.00 0.00 H HETATM 102 H30 UNL 1 6.383 5.261 1.038 1.00 0.00 H HETATM 103 H31 UNL 1 6.398 3.552 1.449 1.00 0.00 H HETATM 104 H32 UNL 1 7.810 2.962 -0.497 1.00 0.00 H HETATM 105 H33 UNL 1 7.968 4.685 -0.896 1.00 0.00 H HETATM 106 H34 UNL 1 6.348 3.557 -2.225 1.00 0.00 H HETATM 107 H35 UNL 1 5.658 4.934 -1.334 1.00 0.00 H HETATM 108 H36 UNL 1 4.111 3.146 -1.488 1.00 0.00 H HETATM 109 H37 UNL 1 4.467 3.462 0.208 1.00 0.00 H HETATM 110 H38 UNL 1 6.011 1.308 0.098 1.00 0.00 H HETATM 111 H39 UNL 1 6.075 0.205 -1.741 1.00 0.00 H HETATM 112 H40 UNL 1 3.737 1.237 0.980 1.00 0.00 H HETATM 113 H41 UNL 1 4.159 -0.190 -0.081 1.00 0.00 H HETATM 114 H42 UNL 1 4.033 -1.432 -1.762 1.00 0.00 H HETATM 115 H43 UNL 1 2.978 -2.054 -3.120 1.00 0.00 H HETATM 116 H44 UNL 1 2.287 -1.607 -0.187 1.00 0.00 H HETATM 117 H45 UNL 1 2.448 -3.234 -1.033 1.00 0.00 H HETATM 118 H46 UNL 1 0.624 -1.509 -2.461 1.00 0.00 H HETATM 119 H47 UNL 1 -1.619 -2.737 -2.515 1.00 0.00 H HETATM 120 H48 UNL 1 -1.868 -1.226 -1.498 1.00 0.00 H HETATM 121 H49 UNL 1 -2.600 -4.130 -0.801 1.00 0.00 H HETATM 122 H50 UNL 1 -3.741 -2.846 -1.235 1.00 0.00 H HETATM 123 H51 UNL 1 -2.697 -3.385 1.415 1.00 0.00 H HETATM 124 H52 UNL 1 -2.015 -0.475 2.806 1.00 0.00 H HETATM 125 H53 UNL 1 -3.873 -2.564 3.355 1.00 0.00 H HETATM 126 H54 UNL 1 -2.953 1.506 1.914 1.00 0.00 H HETATM 127 H55 UNL 1 -4.417 2.037 2.845 1.00 0.00 H HETATM 128 H56 UNL 1 -4.627 1.263 1.240 1.00 0.00 H HETATM 129 H57 UNL 1 -4.650 -0.588 4.953 1.00 0.00 H HETATM 130 H58 UNL 1 -4.483 1.199 4.658 1.00 0.00 H HETATM 131 H59 UNL 1 -3.053 0.148 4.740 1.00 0.00 H HETATM 132 H60 UNL 1 -5.621 -1.676 2.846 1.00 0.00 H HETATM 133 H61 UNL 1 -5.352 -0.761 1.310 1.00 0.00 H HETATM 134 H62 UNL 1 -7.765 -2.109 3.788 1.00 0.00 H HETATM 135 H63 UNL 1 -7.210 1.367 -1.324 1.00 0.00 H HETATM 136 H64 UNL 1 -10.152 -1.738 -0.919 1.00 0.00 H HETATM 137 H65 UNL 1 -10.442 -1.416 0.792 1.00 0.00 H HETATM 138 H66 UNL 1 -12.239 -2.632 -0.264 1.00 0.00 H HETATM 139 H67 UNL 1 -14.932 -1.641 -0.118 1.00 0.00 H HETATM 140 H68 UNL 1 -15.112 1.685 -1.822 1.00 0.00 H HETATM 141 H69 UNL 1 -17.692 4.146 2.859 1.00 0.00 H HETATM 142 H70 UNL 1 -18.509 3.692 1.348 1.00 0.00 H HETATM 143 H71 UNL 1 -16.542 -0.358 4.227 1.00 0.00 H HETATM 144 H72 UNL 1 -14.141 0.050 -2.386 1.00 0.00 H HETATM 145 H73 UNL 1 -14.923 -1.604 -3.485 1.00 0.00 H HETATM 146 H74 UNL 1 -12.009 -0.555 -2.406 1.00 0.00 H HETATM 147 H75 UNL 1 -11.264 -4.319 -4.587 1.00 0.00 H HETATM 148 H76 UNL 1 -12.233 -1.742 -6.235 1.00 0.00 H CONECT 1 2 73 74 75 CONECT 2 3 76 77 CONECT 3 4 78 79 CONECT 4 5 80 81 CONECT 5 6 82 83 CONECT 6 7 84 85 CONECT 7 8 86 87 CONECT 8 9 88 89 CONECT 9 10 10 90 CONECT 10 11 91 CONECT 11 12 92 93 CONECT 12 13 94 95 CONECT 13 14 96 97 CONECT 14 15 98 99 CONECT 15 16 100 101 CONECT 16 17 102 103 CONECT 17 18 104 105 CONECT 18 19 106 107 CONECT 19 20 108 109 CONECT 20 21 22 110 CONECT 21 111 CONECT 22 23 112 113 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 114 115 CONECT 27 28 116 117 CONECT 28 29 118 CONECT 29 30 30 31 CONECT 31 32 119 120 CONECT 32 33 121 122 CONECT 33 34 123 CONECT 34 35 35 36 CONECT 36 37 38 124 CONECT 37 125 CONECT 38 39 40 41 CONECT 39 126 127 128 CONECT 40 129 130 131 CONECT 41 42 132 133 CONECT 42 43 CONECT 43 44 44 45 46 CONECT 45 134 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 135 CONECT 50 51 CONECT 51 52 136 137 CONECT 52 53 67 138 CONECT 53 54 CONECT 54 55 65 139 CONECT 55 56 64 CONECT 56 57 57 140 CONECT 57 58 CONECT 58 59 59 64 CONECT 59 60 61 CONECT 60 141 142 CONECT 61 62 62 CONECT 62 63 143 CONECT 63 64 64 CONECT 65 66 67 144 CONECT 66 145 CONECT 67 68 146 CONECT 68 69 CONECT 69 70 70 71 72 CONECT 71 147 CONECT 72 148 END SMILES for HMDB0062200 ((3S,13Z)-3-Hydroxydocosenoyl-CoA)CCCCCCCC\C=C/CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N INCHI for HMDB0062200 ((3S,13Z)-3-Hydroxydocosenoyl-CoA)InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t31-,32+,36+,37+,38-,42+/m0/s1 3D Structure for HMDB0062200 ((3S,13Z)-3-Hydroxydocosenoyl-CoA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H76N7O18P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1104.09 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1103.418040803 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S,13Z)-3-hydroxydocos-13-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-({2-[(2-{[(3S,13Z)-3-hydroxydocos-13-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC\C=C/CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t31-,32+,36+,37+,38-,42+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FIPHCVZAQUEADL-GXBGOWBASA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl thioesters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Very long-chain fatty acyl CoAs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Source
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
IR Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available
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| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 156908061 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
