Hmdb loader

Showing metabocard for β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl (HMDB0062495)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 02:20:30 UTC
Update Date2021-09-14 15:45:58 UTC
HMDB IDHMDB0062495
Secondary Accession Numbers
  • HMDB62495
Metabolite Identification
Common Nameβ-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl
Descriptionβ-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl, also known as idoa(β1-4)glcnac3S(α1-4)glca(β1-3)gal(β1-3)gal(β1-4)xyl or idoa-β-1,4-glcnac3S-α-1,4-glca-β-1,3-gal-β-1,3-gal-β-1,4-xylose, 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. Based on a literature review very few articles have been published on β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062495 (β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

  Mrv1652307121819472D          

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M  END
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3D MOL for HMDB0062495 (β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

HMDB0062495
     RDKit          3D
β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl
133138  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0062495 (β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

  Mrv1652307121819472D          

 74 79  0  0  0  0            999 V2000
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 71 73  1  0  0  0  0
 70 74  1  6  0  0  0
 68 61  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0062495

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5COC(O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H59NO35S/c1-6(42)38-11-24(73-74(59,60)61)23(67-34-19(50)15(46)16(47)28(71-34)30(54)55)9(4-41)65-33(11)70-27-17(48)20(51)35(72-29(27)31(56)57)68-26-14(45)8(3-40)64-37(22(26)53)69-25-13(44)7(2-39)63-36(21(25)52)66-10-5-62-32(58)18(49)12(10)43/h7-29,32-37,39-41,43-53,58H,2-5H2,1H3,(H,38,42)(H,54,55)(H,56,57)(H,59,60,61)/t7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29+,32?,33-,34+,35-,36+,37+/m1/s1

> <INCHI_KEY>
GECBUQXHIRUSLV-CZNONEIYSA-N

> <FORMULA>
C37H59NO35S

> <MOLECULAR_WEIGHT>
1109.91

> <EXACT_MASS>
1109.258833778

> <JCHEM_ACCEPTOR_COUNT>
34

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
101.50885096769483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-6-{[(2R,3R,4R,5R,6R)-6-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-(sulfooxy)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-10.748882853999998

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.7242427374607043

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9545078356369956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954560122518001

> <JCHEM_POLAR_SURFACE_AREA>
572.2800000000003

> <JCHEM_REFRACTIVITY>
212.85530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-6-{[(2R,3R,4R,5R,6R)-6-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-(sulfooxy)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062495 (β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

HMDB0062495
     RDKit          3D
β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl
133138  0  0  0  0  0  0  0  0999 V2000
   -4.6783    1.7937    4.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
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 55 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 71 73  2  0
 71 74  1  0
 69  5  1  0
 49  8  1  0
 67 57  1  0
 45 16  1  0
 43 25  1  0
 41 34  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  4 78  1  0
  5 79  1  1
  6 80  1  1
  8 81  1  1
  9 82  1  6
 12 83  1  0
 14 84  1  6
 16 85  1  6
 17 86  1  6
 18 87  1  0
 19 88  1  6
 20 89  1  0
 20 90  1  0
 21 91  1  0
 23 92  1  6
 25 93  1  6
 26 94  1  1
 27 95  1  0
 28 96  1  1
 29 97  1  0
 29 98  1  0
 30 99  1  0
 32100  1  6
 34101  1  6
 35102  1  0
 35103  1  0
 37104  1  0
 38105  1  0
 39106  1  6
 40107  1  0
 41108  1  1
 42109  1  0
 43110  1  1
 44111  1  0
 45112  1  1
 46113  1  0
 47114  1  1
 48115  1  0
 49116  1  1
 50117  1  0
 52118  1  6
 53119  1  0
 53120  1  0
 54121  1  0
 55122  1  1
 57123  1  1
 59124  1  6
 62125  1  0
 63126  1  1
 64127  1  0
 65128  1  6
 66129  1  0
 67130  1  1
 68131  1  0
 69132  1  6
 74133  1  0
M  END
Download

PDB for HMDB0062495 (β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

HEADER    PROTEIN                                 12-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JUL-18         0                                  
HETATM    1  O   UNK     0      -9.718   3.258   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -11.051   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.051   0.949   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.718   0.178   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.384   0.949   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.384   2.489   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.718  -1.361   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.051   3.258   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -12.385   3.258   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -12.385   0.179   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -7.051   0.179   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -13.719   2.489   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0     -12.385   4.798   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.384   6.338   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.717   5.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.717   4.028   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.384   3.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.050   4.028   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.050   5.568   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.717   6.338   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.717   3.258   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.383   4.029   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.951   3.258   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.383   5.568   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.051   6.338   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.384   5.568   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.634   1.718   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.384   1.719   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0      -2.968   0.946   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0      -3.736  -0.388   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.196  -0.389   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.951   9.418   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.383   8.648   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.383   7.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.951   6.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.284   7.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.284   8.648   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.951   4.799   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.618   9.418   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.717   9.418   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.050   8.648   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.717  10.958   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.618   6.338   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.618  14.038   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.284  13.268   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.284  11.728   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.618  10.958   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.951  11.728   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.951  13.268   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.285  14.038   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.951  10.958   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.951  14.038   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.383  13.268   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.285  10.958   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.285  18.657   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.952  17.888   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.952  16.348   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.285  15.577   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.618  16.348   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.618  17.888   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.952  18.657   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       3.618  15.578   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.618  18.657   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.284  17.888   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.952  15.578   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      11.619  21.737   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      10.286  20.967   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.286  19.427   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.619  18.657   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.953  19.427   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.953  20.967   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      11.619  17.118   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.286  21.737   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      14.286  18.657   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    1    8                                                  
CONECT    7    4                                                            
CONECT    8    6   16                                                       
CONECT    9    2   12   13                                                  
CONECT   10    3                                                            
CONECT   11    5                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   15   19                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17    8                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   34                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   15   26                                                       
CONECT   26   25                                                            
CONECT   27   29                                                            
CONECT   28   29   17                                                       
CONECT   29   30   31   28   27                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   20                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   32   39                                                  
CONECT   38   35                                                            
CONECT   39   37   47                                                       
CONECT   40   33   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   36                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   39                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   44   50                                                  
CONECT   50   49   58                                                       
CONECT   51   46                                                            
CONECT   52   45   53                                                       
CONECT   53   52                                                            
CONECT   54   48                                                            
CONECT   55   56   60                                                       
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   50                                                  
CONECT   59   58   60   65                                                  
CONECT   60   59   55   61                                                  
CONECT   61   60   68                                                       
CONECT   62   57                                                            
CONECT   63   56   64                                                       
CONECT   64   63                                                            
CONECT   65   59                                                            
CONECT   66   67   71                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   61                                                  
CONECT   69   68   70   72                                                  
CONECT   70   69   71   74                                                  
CONECT   71   70   66   73                                                  
CONECT   72   69                                                            
CONECT   73   71                                                            
CONECT   74   70                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END
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3D PDB for HMDB0062495 (β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

COMPND    HMDB0062495
HETATM    1  C1  UNL     1      -4.678   1.794   4.261  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.425   1.692   2.998  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.337   2.509   2.742  1.00  0.00           O  
HETATM    4  N1  UNL     1      -5.156   0.679   2.014  1.00  0.00           N  
HETATM    5  C3  UNL     1      -5.873   0.576   0.791  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.000   1.163  -0.324  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.846   0.461  -0.413  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.674   1.059  -0.072  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.763   1.492  -1.207  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.345   2.690  -1.852  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.727   3.804  -1.677  1.00  0.00           O  
HETATM   12  O4  UNL     1      -3.476   2.736  -2.622  1.00  0.00           O  
HETATM   13  O5  UNL     1      -0.561   1.951  -0.618  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.253   0.834  -0.291  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.168   1.296   0.611  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.397   1.486   0.004  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.941   2.867   0.294  1.00  0.00           C  
HETATM   18  O7  UNL     1       1.943   3.820   0.086  1.00  0.00           O  
HETATM   19  C11 UNL     1       3.451   3.036   1.699  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.396   3.596   2.630  1.00  0.00           C  
HETATM   21  O8  UNL     1       1.353   2.691   2.823  1.00  0.00           O  
HETATM   22  O9  UNL     1       4.010   1.863   2.220  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.517   1.099   1.116  1.00  0.00           C  
HETATM   24  O10 UNL     1       5.450   0.227   1.599  1.00  0.00           O  
HETATM   25  C14 UNL     1       6.712   0.595   1.202  1.00  0.00           C  
HETATM   26  C15 UNL     1       7.511   0.869   2.458  1.00  0.00           C  
HETATM   27  O11 UNL     1       7.350  -0.245   3.288  1.00  0.00           O  
HETATM   28  C16 UNL     1       8.959   0.970   2.085  1.00  0.00           C  
HETATM   29  C17 UNL     1       9.781  -0.186   2.630  1.00  0.00           C  
HETATM   30  O12 UNL     1       9.506  -0.374   3.963  1.00  0.00           O  
HETATM   31  O13 UNL     1       9.220   1.171   0.759  1.00  0.00           O  
HETATM   32  C18 UNL     1       8.789   0.149  -0.087  1.00  0.00           C  
HETATM   33  O14 UNL     1       9.689  -0.852  -0.244  1.00  0.00           O  
HETATM   34  C19 UNL     1      10.152  -1.032  -1.542  1.00  0.00           C  
HETATM   35  C20 UNL     1       9.711  -2.336  -2.165  1.00  0.00           C  
HETATM   36  O15 UNL     1      10.529  -2.542  -3.281  1.00  0.00           O  
HETATM   37  C21 UNL     1      11.753  -2.986  -2.789  1.00  0.00           C  
HETATM   38  O16 UNL     1      11.508  -4.123  -2.023  1.00  0.00           O  
HETATM   39  C22 UNL     1      12.464  -1.928  -1.989  1.00  0.00           C  
HETATM   40  O17 UNL     1      12.929  -2.543  -0.819  1.00  0.00           O  
HETATM   41  C23 UNL     1      11.613  -0.734  -1.689  1.00  0.00           C  
HETATM   42  O18 UNL     1      11.850   0.270  -2.626  1.00  0.00           O  
HETATM   43  C24 UNL     1       7.479  -0.443   0.411  1.00  0.00           C  
HETATM   44  O19 UNL     1       6.732  -0.746  -0.724  1.00  0.00           O  
HETATM   45  C25 UNL     1       3.347   0.416   0.533  1.00  0.00           C  
HETATM   46  O20 UNL     1       3.707  -0.498  -0.430  1.00  0.00           O  
HETATM   47  C26 UNL     1      -0.606  -0.277   0.224  1.00  0.00           C  
HETATM   48  O21 UNL     1      -0.898  -1.182  -0.757  1.00  0.00           O  
HETATM   49  C27 UNL     1      -1.851   0.295   0.904  1.00  0.00           C  
HETATM   50  O22 UNL     1      -1.387   1.189   1.899  1.00  0.00           O  
HETATM   51  O23 UNL     1      -5.727   1.122  -1.525  1.00  0.00           O  
HETATM   52  C28 UNL     1      -5.955  -0.240  -1.878  1.00  0.00           C  
HETATM   53  C29 UNL     1      -6.419  -0.189  -3.313  1.00  0.00           C  
HETATM   54  O24 UNL     1      -6.677  -1.411  -3.875  1.00  0.00           O  
HETATM   55  C30 UNL     1      -7.025  -0.713  -0.941  1.00  0.00           C  
HETATM   56  O25 UNL     1      -7.699  -1.836  -1.299  1.00  0.00           O  
HETATM   57  C31 UNL     1      -9.048  -1.551  -1.448  1.00  0.00           C  
HETATM   58  O26 UNL     1      -9.499  -1.759  -2.752  1.00  0.00           O  
HETATM   59  C32 UNL     1     -10.599  -0.965  -2.965  1.00  0.00           C  
HETATM   60  C33 UNL     1     -11.547  -1.549  -3.951  1.00  0.00           C  
HETATM   61  O27 UNL     1     -11.352  -2.641  -4.532  1.00  0.00           O  
HETATM   62  O28 UNL     1     -12.700  -0.841  -4.231  1.00  0.00           O  
HETATM   63  C34 UNL     1     -11.362  -0.593  -1.721  1.00  0.00           C  
HETATM   64  O29 UNL     1     -12.711  -0.399  -2.098  1.00  0.00           O  
HETATM   65  C35 UNL     1     -11.337  -1.661  -0.673  1.00  0.00           C  
HETATM   66  O30 UNL     1     -11.547  -1.029   0.561  1.00  0.00           O  
HETATM   67  C36 UNL     1      -9.961  -2.330  -0.550  1.00  0.00           C  
HETATM   68  O31 UNL     1     -10.132  -3.597  -1.158  1.00  0.00           O  
HETATM   69  C37 UNL     1      -6.365  -0.783   0.445  1.00  0.00           C  
HETATM   70  O32 UNL     1      -7.285  -1.325   1.290  1.00  0.00           O  
HETATM   71  S1  UNL     1      -6.825  -2.761   1.992  1.00  0.00           S  
HETATM   72  O33 UNL     1      -7.477  -3.884   1.239  1.00  0.00           O  
HETATM   73  O34 UNL     1      -7.337  -2.812   3.399  1.00  0.00           O  
HETATM   74  O35 UNL     1      -5.172  -3.022   1.886  1.00  0.00           O  
HETATM   75  H1  UNL     1      -5.412   2.162   5.036  1.00  0.00           H  
HETATM   76  H2  UNL     1      -4.284   0.851   4.646  1.00  0.00           H  
HETATM   77  H3  UNL     1      -3.912   2.609   4.206  1.00  0.00           H  
HETATM   78  H4  UNL     1      -4.409   0.003   2.240  1.00  0.00           H  
HETATM   79  H5  UNL     1      -6.769   1.262   0.868  1.00  0.00           H  
HETATM   80  H6  UNL     1      -4.901   2.219  -0.044  1.00  0.00           H  
HETATM   81  H7  UNL     1      -2.959   2.052   0.392  1.00  0.00           H  
HETATM   82  H8  UNL     1      -1.489   0.708  -1.906  1.00  0.00           H  
HETATM   83  H9  UNL     1      -3.542   3.200  -3.495  1.00  0.00           H  
HETATM   84  H10 UNL     1       0.728   0.580  -1.237  1.00  0.00           H  
HETATM   85  H11 UNL     1       2.403   1.333  -1.092  1.00  0.00           H  
HETATM   86  H12 UNL     1       3.734   3.096  -0.428  1.00  0.00           H  
HETATM   87  H13 UNL     1       2.406   4.715   0.170  1.00  0.00           H  
HETATM   88  H14 UNL     1       4.268   3.791   1.654  1.00  0.00           H  
HETATM   89  H15 UNL     1       2.891   3.816   3.617  1.00  0.00           H  
HETATM   90  H16 UNL     1       2.060   4.577   2.257  1.00  0.00           H  
HETATM   91  H17 UNL     1       1.693   1.967   3.399  1.00  0.00           H  
HETATM   92  H18 UNL     1       5.004   1.827   0.422  1.00  0.00           H  
HETATM   93  H19 UNL     1       6.641   1.553   0.619  1.00  0.00           H  
HETATM   94  H20 UNL     1       7.197   1.805   2.940  1.00  0.00           H  
HETATM   95  H21 UNL     1       6.975  -0.023   4.175  1.00  0.00           H  
HETATM   96  H22 UNL     1       9.378   1.877   2.621  1.00  0.00           H  
HETATM   97  H23 UNL     1      10.852   0.127   2.544  1.00  0.00           H  
HETATM   98  H24 UNL     1       9.685  -1.114   2.075  1.00  0.00           H  
HETATM   99  H25 UNL     1      10.088  -1.117   4.315  1.00  0.00           H  
HETATM  100  H26 UNL     1       8.561   0.628  -1.079  1.00  0.00           H  
HETATM  101  H27 UNL     1       9.608  -0.237  -2.149  1.00  0.00           H  
HETATM  102  H28 UNL     1       8.664  -2.245  -2.524  1.00  0.00           H  
HETATM  103  H29 UNL     1       9.859  -3.211  -1.508  1.00  0.00           H  
HETATM  104  H30 UNL     1      12.347  -3.315  -3.672  1.00  0.00           H  
HETATM  105  H31 UNL     1      12.339  -4.377  -1.509  1.00  0.00           H  
HETATM  106  H32 UNL     1      13.368  -1.636  -2.560  1.00  0.00           H  
HETATM  107  H33 UNL     1      13.285  -1.836  -0.203  1.00  0.00           H  
HETATM  108  H34 UNL     1      11.972  -0.319  -0.709  1.00  0.00           H  
HETATM  109  H35 UNL     1      12.327  -0.041  -3.424  1.00  0.00           H  
HETATM  110  H36 UNL     1       7.604  -1.382   0.957  1.00  0.00           H  
HETATM  111  H37 UNL     1       6.715   0.066  -1.304  1.00  0.00           H  
HETATM  112  H38 UNL     1       2.841  -0.177   1.351  1.00  0.00           H  
HETATM  113  H39 UNL     1       3.406  -0.168  -1.336  1.00  0.00           H  
HETATM  114  H40 UNL     1      -0.045  -0.779   1.037  1.00  0.00           H  
HETATM  115  H41 UNL     1      -0.307  -2.001  -0.741  1.00  0.00           H  
HETATM  116  H42 UNL     1      -2.314  -0.541   1.412  1.00  0.00           H  
HETATM  117  H43 UNL     1      -1.469   2.116   1.550  1.00  0.00           H  
HETATM  118  H44 UNL     1      -5.018  -0.820  -1.830  1.00  0.00           H  
HETATM  119  H45 UNL     1      -7.311   0.501  -3.384  1.00  0.00           H  
HETATM  120  H46 UNL     1      -5.619   0.384  -3.860  1.00  0.00           H  
HETATM  121  H47 UNL     1      -6.411  -2.109  -3.237  1.00  0.00           H  
HETATM  122  H48 UNL     1      -7.742   0.159  -0.841  1.00  0.00           H  
HETATM  123  H49 UNL     1      -9.225  -0.480  -1.236  1.00  0.00           H  
HETATM  124  H50 UNL     1     -10.243  -0.001  -3.411  1.00  0.00           H  
HETATM  125  H51 UNL     1     -13.489  -1.212  -4.752  1.00  0.00           H  
HETATM  126  H52 UNL     1     -11.054   0.377  -1.275  1.00  0.00           H  
HETATM  127  H53 UNL     1     -12.869   0.552  -2.335  1.00  0.00           H  
HETATM  128  H54 UNL     1     -12.143  -2.385  -0.800  1.00  0.00           H  
HETATM  129  H55 UNL     1     -11.148  -0.104   0.515  1.00  0.00           H  
HETATM  130  H56 UNL     1      -9.651  -2.428   0.486  1.00  0.00           H  
HETATM  131  H57 UNL     1     -10.717  -4.184  -0.635  1.00  0.00           H  
HETATM  132  H58 UNL     1      -5.468  -1.455   0.313  1.00  0.00           H  
HETATM  133  H59 UNL     1      -4.790  -2.765   2.784  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3    3    4
CONECT    4    5   78
CONECT    5    6   69   79
CONECT    6    7   51   80
CONECT    7    8
CONECT    8    9   49   81
CONECT    9   10   13   82
CONECT   10   11   11   12
CONECT   12   83
CONECT   13   14
CONECT   14   15   47   84
CONECT   15   16
CONECT   16   17   45   85
CONECT   17   18   19   86
CONECT   18   87
CONECT   19   20   22   88
CONECT   20   21   89   90
CONECT   21   91
CONECT   22   23
CONECT   23   24   45   92
CONECT   24   25
CONECT   25   26   43   93
CONECT   26   27   28   94
CONECT   27   95
CONECT   28   29   31   96
CONECT   29   30   97   98
CONECT   30   99
CONECT   31   32
CONECT   32   33   43  100
CONECT   33   34
CONECT   34   35   41  101
CONECT   35   36  102  103
CONECT   36   37
CONECT   37   38   39  104
CONECT   38  105
CONECT   39   40   41  106
CONECT   40  107
CONECT   41   42  108
CONECT   42  109
CONECT   43   44  110
CONECT   44  111
CONECT   45   46  112
CONECT   46  113
CONECT   47   48   49  114
CONECT   48  115
CONECT   49   50  116
CONECT   50  117
CONECT   51   52
CONECT   52   53   55  118
CONECT   53   54  119  120
CONECT   54  121
CONECT   55   56   69  122
CONECT   56   57
CONECT   57   58   67  123
CONECT   58   59
CONECT   59   60   63  124
CONECT   60   61   61   62
CONECT   62  125
CONECT   63   64   65  126
CONECT   64  127
CONECT   65   66   67  128
CONECT   66  129
CONECT   67   68  130
CONECT   68  131
CONECT   69   70  132
CONECT   70   71
CONECT   71   72   72   73   73
CONECT   71   74
CONECT   74  133
END
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SMILES for HMDB0062495 (β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5COC(O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1OS(O)(=O)=O
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INCHI for HMDB0062495 (β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

InChI=1S/C37H59NO35S/c1-6(42)38-11-24(73-74(59,60)61)23(67-34-19(50)15(46)16(47)28(71-34)30(54)55)9(4-41)65-33(11)70-27-17(48)20(51)35(72-29(27)31(56)57)68-26-14(45)8(3-40)64-37(22(26)53)69-25-13(44)7(2-39)63-36(21(25)52)66-10-5-62-32(58)18(49)12(10)43/h7-29,32-37,39-41,43-53,58H,2-5H2,1H3,(H,38,42)(H,54,55)(H,56,57)(H,59,60,61)/t7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29+,32?,33-,34+,35-,36+,37+/m1/s1
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Synonyms
ValueSource
Β-L-idoa-(1→4)-α-D-glcnac3S-(1→4)-β-D-glca(1→3)-β-D-gal(1→3)-β-D-gal(1→4)-D-xylpHMDB
IdoA(β1-4)glcnac3S(α1-4)glca(β1-3)gal(β1-3)gal(β1-4)xylHMDB
IdopA(β1-4)glcpnac3S(α1-4)glcpa(β1-3)galp(β1-3)galp(β1-4)xylpHMDB
beta-L-IdoA-(1→4)-alpha-D-glcnac3S-(1→4)-beta-D-glca(1→3)-beta-D-gal(1→3)-beta-D-gal(1→4)-D-xylHMDB
beta-L-IdoA-(1→4)-alpha-D-glcnac3S-(1→4)-beta-D-glca(1→3)-beta-D-gal(1→3)-beta-D-gal(1→4)-D-xylpHMDB
IdoA(beta1-4)glcnac3S(alpha1-4)glca(beta1-3)gal(beta1-3)gal(beta1-4)xylHMDB
IdopA(beta1-4)glcpnac3S(alpha1-4)glcpa(beta1-3)galp(beta1-3)galp(beta1-4)xylpHMDB
Β-D-idopyranuronosyl-(1→4)-2-acetamido-2-deoxy-3-O-sulfO-α-D-glucopyranosyl-(1→4)-β-D-(glucopyranosyluronic acid)-(1→3)-β-D-galactopyranosyl-(1→3)-β-D-galactopyranosyl-(1→4)-D-xylopyranoseHMDB
beta-D-Idopyranuronosyl-(1→4)-2-acetamido-2-deoxy-3-O-sulfO-alpha-D-glucopyranosyl-(1→4)-beta-D-(glucopyranosyluronic acid)-(1→3)-beta-D-galactopyranosyl-(1→3)-beta-D-galactopyranosyl-(1→4)-D-xylopyranoseHMDB
IdoA-β-1,4-glcnac3S-α-1,4-glca-β-1,3-gal-β-1,3-gal-β-1,4-xyloseHMDB
IdoA-beta-1,4-glcnac3S-alpha-1,4-glca-beta-1,3-gal-beta-1,3-gal-beta-1,4-xyloseHMDB
IdoA-galnac(3S)-glca-gal-gal-xyl HMDB
β-L-IdoA-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-XylHMDB
Chemical FormulaC37H59NO35S
Average Molecular Weight1109.91
Monoisotopic Molecular Weight1109.258833778
IUPAC Name(2R,3S,4S,5R,6S)-6-{[(2R,3R,4R,5R,6R)-6-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-(sulfooxy)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2R,3S,4S,5R,6S)-6-{[(2R,3R,4R,5R,6R)-6-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-(sulfooxy)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5COC(O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C(O)=O)O[C@H](CO)[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1OS(O)(=O)=O
InChI Identifier
InChI=1S/C37H59NO35S/c1-6(42)38-11-24(73-74(59,60)61)23(67-34-19(50)15(46)16(47)28(71-34)30(54)55)9(4-41)65-33(11)70-27-17(48)20(51)35(72-29(27)31(56)57)68-26-14(45)8(3-40)64-37(22(26)53)69-25-13(44)7(2-39)63-36(21(25)52)66-10-5-62-32(58)18(49)12(10)43/h7-29,32-37,39-41,43-53,58H,2-5H2,1H3,(H,38,42)(H,54,55)(H,56,57)(H,59,60,61)/t7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29+,32?,33-,34+,35-,36+,37+/m1/s1
InChI KeyGECBUQXHIRUSLV-CZNONEIYSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • N-acyl-alpha-hexosamine
  • Fatty acyl glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Beta-hydroxy acid
  • Fatty acyl
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Oxane
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Acetal
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156908067
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available