Hmdb loader

Showing metabocard for β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl (HMDB0062475)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 02:00:32 UTC
Update Date2021-09-14 15:45:58 UTC
HMDB IDHMDB0062475
Secondary Accession Numbers
  • HMDB62475
Metabolite Identification
Common Nameβ-L-IdoA2S-(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-IdoA2S-(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 idoa2S(β1-4)glcnac3S(α1-4)glca(β1-3)gal(β1-3)gal(β1-4)xyl or beta-L-idoa2S-(1→4)-alpha-D-glcnac3S-(1→4)-beta-D-glca(1→3)-beta-D-gal(1→3)-beta-D-gal(1→4)-D-xyl, 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-IdoA2S-(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
Data?1563866317
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062475 (β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)


  Mrv1652307121819142D          

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M  END
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3D MOL for HMDB0062475 (β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

HMDB0062475
     RDKit          3D
β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D...
137142  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0062475 (β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)


  Mrv1652307121819142D          

 78 83  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0062475

> <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]2OS(O)(=O)=O)C(O)=O)[C@@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H59NO38S2/c1-6(42)38-11-23(75-77(58,59)60)22(69-37-28(76-78(61,62)63)16(47)15(46)27(73-37)30(53)54)9(4-41)67-33(11)72-26-17(48)19(50)34(74-29(26)31(55)56)70-25-14(45)8(3-40)66-36(21(25)52)71-24-13(44)7(2-39)65-35(20(24)51)68-10-5-64-32(57)18(49)12(10)43/h7-29,32-37,39-41,43-52,57H,2-5H2,1H3,(H,38,42)(H,53,54)(H,55,56)(H,58,59,60)(H,61,62,63)/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>
YDHDIXKWBIZOGD-QHRWLTKVSA-N

> <FORMULA>
C37H59NO38S2

> <MOLECULAR_WEIGHT>
1189.97

> <EXACT_MASS>
1189.215648812

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
106.65536427920144

> <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-dihydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-14.520764642685242

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-1.775268039626039

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.420847437974329

> <JCHEM_PKA_STRONGEST_BASIC>
-4.38945184319286

> <JCHEM_POLAR_SURFACE_AREA>
615.6500000000003

> <JCHEM_REFRACTIVITY>
222.84710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+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-dihydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062475 (β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl)

HMDB0062475
     RDKit          3D
β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D...
137142  0  0  0  0  0  0  0  0999 V2000
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   -2.9005    2.1614   -2.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    1.6818   -0.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435    0.7616   -1.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4871   -0.6102   -1.3401 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8680    1.0106   -3.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4105    1.4807    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9825    2.4375    2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2126    0.5067   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0204   -0.1754    0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0556    0.0974    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8399   -0.3603    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9356   -3.1357    3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8960    1.0920    4.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9187   -0.6394    5.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9166    1.1130    4.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9871    3.0508    4.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0767    1.6994    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9128    5.4764    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886    1.8837   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1950    0.2654   -3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 32 43  1  0
 43 44  1  0
 23 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
  6 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 52 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  2  0
 60 62  1  0
 59 63  1  0
 63 64  1  0
 63 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  2  0
 69 72  1  0
 55 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 75 77  2  0
 75 78  1  0
 73  5  1  0
 49  8  1  0
 67 57  1  0
 45 16  1  0
 43 25  1  0
 41 34  1  0
  1 79  1  0
  1 80  1  0
  1 81  1  0
  4 82  1  0
  5 83  1  6
  6 84  1  6
  8 85  1  6
  9 86  1  1
 12 87  1  0
 14 88  1  1
 16 89  1  1
 17 90  1  1
 18 91  1  0
 19 92  1  6
 20 93  1  0
 20 94  1  0
 21 95  1  0
 23 96  1  1
 25 97  1  6
 26 98  1  6
 27 99  1  0
 28100  1  6
 29101  1  0
 29102  1  0
 30103  1  0
 32104  1  1
 34105  1  1
 35106  1  0
 35107  1  0
 37108  1  0
 38109  1  0
 39110  1  1
 40111  1  0
 41112  1  6
 42113  1  0
 43114  1  1
 44115  1  0
 45116  1  1
 46117  1  0
 47118  1  1
 48119  1  0
 49120  1  1
 50121  1  0
 52122  1  1
 53123  1  0
 53124  1  0
 54125  1  0
 55126  1  6
 57127  1  6
 59128  1  6
 62129  1  0
 63130  1  1
 64131  1  0
 65132  1  6
 66133  1  0
 67134  1  1
 72135  1  0
 73136  1  1
 78137  1  0
M  END
Download

PDB for HMDB0062475 (β-L-IdoA2S-(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      -8.425  -2.200   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -7.049  -1.361   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      -6.279  -2.692   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.509  -1.359   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.384   6.338   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.717   5.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.717   4.028   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.384   3.258   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.050   4.028   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.050   5.568   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.717   6.338   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.717   3.258   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.383   4.029   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.951   3.258   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.383   5.568   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.051   6.338   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.384   5.568   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.634   1.718   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.384   1.719   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0      -2.968   0.946   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      -3.736  -0.388   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.196  -0.389   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.951   9.418   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.383   8.648   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.383   7.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.951   6.338   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.284   7.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.284   8.648   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.951   4.799   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.618   9.418   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.717   9.418   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.050   8.648   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.717  10.958   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.618   6.338   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.618  14.038   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.284  13.268   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.284  11.728   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.618  10.958   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.951  11.728   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.951  13.268   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.285  14.038   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.951  10.958   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.951  14.038   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.383  13.268   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       6.285  10.958   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.285  18.657   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.952  17.888   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.952  16.348   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.285  15.577   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.618  16.348   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.618  17.888   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       8.952  18.657   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       3.618  15.578   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.618  18.657   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.284  17.888   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.952  15.578   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      11.619  21.737   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      10.286  20.967   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.286  19.427   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.619  18.657   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.953  19.427   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      12.953  20.967   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      11.619  17.118   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      14.286  21.737   0.000  0.00  0.00           O+0
HETATM   78  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   20                                                       
CONECT    9    2   12   13                                                  
CONECT   10    3                                                            
CONECT   11    5   15                                                       
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   15                                                            
CONECT   15   16   17   14   11                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   19   23                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21    8                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   38                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   19   30                                                       
CONECT   30   29                                                            
CONECT   31   33                                                            
CONECT   32   33   21                                                       
CONECT   33   34   35   32   31                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   37   41                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   24                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   36   43                                                  
CONECT   42   39                                                            
CONECT   43   41   51                                                       
CONECT   44   37   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   40                                                            
CONECT   48   49   53                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   43                                                  
CONECT   52   51   53   58                                                  
CONECT   53   52   48   54                                                  
CONECT   54   53   62                                                       
CONECT   55   50                                                            
CONECT   56   49   57                                                       
CONECT   57   56                                                            
CONECT   58   52                                                            
CONECT   59   60   64                                                       
CONECT   60   59   61   67                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   54                                                  
CONECT   63   62   64   69                                                  
CONECT   64   63   59   65                                                  
CONECT   65   64   72                                                       
CONECT   66   61                                                            
CONECT   67   60   68                                                       
CONECT   68   67                                                            
CONECT   69   63                                                            
CONECT   70   71   75                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   65                                                  
CONECT   73   72   74   76                                                  
CONECT   74   73   75   78                                                  
CONECT   75   74   70   77                                                  
CONECT   76   73                                                            
CONECT   77   75                                                            
CONECT   78   74                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  166    0
END
Download

3D PDB for HMDB0062475 (β-L-IdoA2S-(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    HMDB0062475
HETATM    1  C1  UNL     1      -2.107   3.251  -0.982  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.041   2.323  -1.718  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.900   2.161  -2.963  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.027   1.682  -0.982  1.00  0.00           N  
HETATM    5  C3  UNL     1      -5.044   0.762  -1.480  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.487  -0.610  -1.340  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.603  -0.834  -0.318  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.326  -1.222  -0.661  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.984  -2.564  -0.059  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.730  -3.619  -0.786  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.949  -3.835  -0.727  1.00  0.00           O  
HETATM   12  O4  UNL     1      -1.967  -4.463  -1.633  1.00  0.00           O  
HETATM   13  O5  UNL     1      -0.617  -2.843  -0.278  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.233  -1.998   0.393  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.320  -1.740  -0.437  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.485  -2.228   0.105  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.069  -3.279  -0.802  1.00  0.00           C  
HETATM   18  O7  UNL     1       2.283  -4.427  -0.809  1.00  0.00           O  
HETATM   19  C11 UNL     1       3.332  -2.760  -2.186  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.274  -3.157  -3.186  1.00  0.00           C  
HETATM   21  O8  UNL     1       1.058  -2.592  -2.879  1.00  0.00           O  
HETATM   22  O9  UNL     1       3.531  -1.386  -2.130  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.356  -1.149  -0.995  1.00  0.00           C  
HETATM   24  O10 UNL     1       5.070   0.039  -1.227  1.00  0.00           O  
HETATM   25  C14 UNL     1       6.437  -0.232  -1.380  1.00  0.00           C  
HETATM   26  C15 UNL     1       6.835   0.215  -2.745  1.00  0.00           C  
HETATM   27  O11 UNL     1       5.868   1.011  -3.368  1.00  0.00           O  
HETATM   28  C16 UNL     1       8.192   0.843  -2.814  1.00  0.00           C  
HETATM   29  C17 UNL     1       8.162   2.353  -2.875  1.00  0.00           C  
HETATM   30  O12 UNL     1       9.430   2.803  -3.231  1.00  0.00           O  
HETATM   31  O13 UNL     1       9.090   0.418  -1.882  1.00  0.00           O  
HETATM   32  C18 UNL     1       8.719   0.453  -0.572  1.00  0.00           C  
HETATM   33  O14 UNL     1       9.410   1.481   0.090  1.00  0.00           O  
HETATM   34  C19 UNL     1      10.294   0.966   1.034  1.00  0.00           C  
HETATM   35  C20 UNL     1       9.965   1.572   2.377  1.00  0.00           C  
HETATM   36  O15 UNL     1      10.983   2.438   2.747  1.00  0.00           O  
HETATM   37  C21 UNL     1      12.129   1.714   3.112  1.00  0.00           C  
HETATM   38  O16 UNL     1      13.106   2.693   3.411  1.00  0.00           O  
HETATM   39  C22 UNL     1      12.566   0.910   1.936  1.00  0.00           C  
HETATM   40  O17 UNL     1      13.905   1.127   1.597  1.00  0.00           O  
HETATM   41  C23 UNL     1      11.751   1.281   0.692  1.00  0.00           C  
HETATM   42  O18 UNL     1      12.213   0.507  -0.355  1.00  0.00           O  
HETATM   43  C24 UNL     1       7.256   0.473  -0.337  1.00  0.00           C  
HETATM   44  O19 UNL     1       7.020  -0.175   0.893  1.00  0.00           O  
HETATM   45  C25 UNL     1       3.501  -1.098   0.234  1.00  0.00           C  
HETATM   46  O20 UNL     1       4.192  -1.144   1.416  1.00  0.00           O  
HETATM   47  C26 UNL     1      -0.440  -0.744   0.864  1.00  0.00           C  
HETATM   48  O21 UNL     1      -1.063  -0.922   2.070  1.00  0.00           O  
HETATM   49  C27 UNL     1      -1.345  -0.159  -0.192  1.00  0.00           C  
HETATM   50  O22 UNL     1      -0.577   0.324  -1.234  1.00  0.00           O  
HETATM   51  O23 UNL     1      -5.603  -1.467  -1.335  1.00  0.00           O  
HETATM   52  C28 UNL     1      -6.203  -1.413  -0.072  1.00  0.00           C  
HETATM   53  C29 UNL     1      -7.227  -2.574  -0.076  1.00  0.00           C  
HETATM   54  O24 UNL     1      -8.124  -2.272  -1.096  1.00  0.00           O  
HETATM   55  C30 UNL     1      -6.908  -0.109   0.053  1.00  0.00           C  
HETATM   56  O25 UNL     1      -7.135   0.288   1.372  1.00  0.00           O  
HETATM   57  C31 UNL     1      -8.516   0.318   1.614  1.00  0.00           C  
HETATM   58  O26 UNL     1      -8.799  -0.744   2.476  1.00  0.00           O  
HETATM   59  C32 UNL     1     -10.041  -0.563   3.096  1.00  0.00           C  
HETATM   60  C33 UNL     1     -10.379  -1.790   3.826  1.00  0.00           C  
HETATM   61  O27 UNL     1     -11.471  -1.827   4.447  1.00  0.00           O  
HETATM   62  O28 UNL     1      -9.561  -2.911   3.872  1.00  0.00           O  
HETATM   63  C34 UNL     1      -9.945   0.559   4.127  1.00  0.00           C  
HETATM   64  O29 UNL     1      -9.661   0.024   5.356  1.00  0.00           O  
HETATM   65  C35 UNL     1      -8.876   1.567   3.663  1.00  0.00           C  
HETATM   66  O30 UNL     1      -9.038   2.788   4.260  1.00  0.00           O  
HETATM   67  C36 UNL     1      -8.993   1.615   2.165  1.00  0.00           C  
HETATM   68  O31 UNL     1      -8.403   2.712   1.593  1.00  0.00           O  
HETATM   69  S1  UNL     1      -9.360   3.774   0.833  1.00  0.00           S  
HETATM   70  O32 UNL     1      -8.715   4.294  -0.447  1.00  0.00           O  
HETATM   71  O33 UNL     1     -10.626   3.101   0.379  1.00  0.00           O  
HETATM   72  O34 UNL     1      -9.784   5.118   1.725  1.00  0.00           O  
HETATM   73  C37 UNL     1      -6.319   0.995  -0.764  1.00  0.00           C  
HETATM   74  O35 UNL     1      -7.342   1.519  -1.596  1.00  0.00           O  
HETATM   75  S2  UNL     1      -6.916   2.270  -2.970  1.00  0.00           S  
HETATM   76  O36 UNL     1      -8.121   3.156  -3.375  1.00  0.00           O  
HETATM   77  O37 UNL     1      -5.752   3.156  -3.023  1.00  0.00           O  
HETATM   78  O38 UNL     1      -6.786   1.113  -4.240  1.00  0.00           O  
HETATM   79  H1  UNL     1      -1.071   3.136  -1.343  1.00  0.00           H  
HETATM   80  H2  UNL     1      -2.114   3.048   0.090  1.00  0.00           H  
HETATM   81  H3  UNL     1      -2.411   4.291  -1.240  1.00  0.00           H  
HETATM   82  H4  UNL     1      -4.079   1.864   0.065  1.00  0.00           H  
HETATM   83  H5  UNL     1      -5.121   0.951  -2.594  1.00  0.00           H  
HETATM   84  H6  UNL     1      -3.929  -0.840  -2.292  1.00  0.00           H  
HETATM   85  H7  UNL     1      -2.216  -1.281  -1.773  1.00  0.00           H  
HETATM   86  H8  UNL     1      -2.248  -2.571   1.008  1.00  0.00           H  
HETATM   87  H9  UNL     1      -2.290  -4.657  -2.571  1.00  0.00           H  
HETATM   88  H10 UNL     1       0.615  -2.538   1.281  1.00  0.00           H  
HETATM   89  H11 UNL     1       2.323  -2.718   1.090  1.00  0.00           H  
HETATM   90  H12 UNL     1       4.049  -3.634  -0.354  1.00  0.00           H  
HETATM   91  H13 UNL     1       1.464  -4.290  -1.342  1.00  0.00           H  
HETATM   92  H14 UNL     1       4.307  -3.179  -2.581  1.00  0.00           H  
HETATM   93  H15 UNL     1       2.608  -2.771  -4.181  1.00  0.00           H  
HETATM   94  H16 UNL     1       2.245  -4.267  -3.201  1.00  0.00           H  
HETATM   95  H17 UNL     1       0.752  -2.032  -3.624  1.00  0.00           H  
HETATM   96  H18 UNL     1       5.036  -2.009  -0.951  1.00  0.00           H  
HETATM   97  H19 UNL     1       6.571  -1.322  -1.285  1.00  0.00           H  
HETATM   98  H20 UNL     1       6.880  -0.711  -3.390  1.00  0.00           H  
HETATM   99  H21 UNL     1       5.217   1.320  -2.715  1.00  0.00           H  
HETATM  100  H22 UNL     1       8.643   0.540  -3.816  1.00  0.00           H  
HETATM  101  H23 UNL     1       7.851   2.805  -1.895  1.00  0.00           H  
HETATM  102  H24 UNL     1       7.435   2.707  -3.632  1.00  0.00           H  
HETATM  103  H25 UNL     1       9.403   3.266  -4.094  1.00  0.00           H  
HETATM  104  H26 UNL     1       9.106  -0.502  -0.111  1.00  0.00           H  
HETATM  105  H27 UNL     1      10.264  -0.153   1.075  1.00  0.00           H  
HETATM  106  H28 UNL     1       9.845   0.789   3.156  1.00  0.00           H  
HETATM  107  H29 UNL     1       8.981   2.089   2.317  1.00  0.00           H  
HETATM  108  H30 UNL     1      11.944   1.118   4.011  1.00  0.00           H  
HETATM  109  H31 UNL     1      12.697   3.248   4.113  1.00  0.00           H  
HETATM  110  H32 UNL     1      12.405  -0.166   2.092  1.00  0.00           H  
HETATM  111  H33 UNL     1      14.473   0.816   2.347  1.00  0.00           H  
HETATM  112  H34 UNL     1      11.839   2.368   0.469  1.00  0.00           H  
HETATM  113  H35 UNL     1      11.668  -0.299  -0.541  1.00  0.00           H  
HETATM  114  H36 UNL     1       6.821   1.498  -0.206  1.00  0.00           H  
HETATM  115  H37 UNL     1       7.386  -1.085   0.761  1.00  0.00           H  
HETATM  116  H38 UNL     1       2.920  -0.122   0.211  1.00  0.00           H  
HETATM  117  H39 UNL     1       4.266  -2.015   1.823  1.00  0.00           H  
HETATM  118  H40 UNL     1       0.374   0.034   0.995  1.00  0.00           H  
HETATM  119  H41 UNL     1      -1.499  -0.049   2.321  1.00  0.00           H  
HETATM  120  H42 UNL     1      -1.849   0.690   0.301  1.00  0.00           H  
HETATM  121  H43 UNL     1      -0.398  -0.348  -1.931  1.00  0.00           H  
HETATM  122  H44 UNL     1      -5.443  -1.596   0.689  1.00  0.00           H  
HETATM  123  H45 UNL     1      -7.656  -2.751   0.898  1.00  0.00           H  
HETATM  124  H46 UNL     1      -6.657  -3.464  -0.391  1.00  0.00           H  
HETATM  125  H47 UNL     1      -7.841  -2.715  -1.959  1.00  0.00           H  
HETATM  126  H48 UNL     1      -7.964  -0.346  -0.405  1.00  0.00           H  
HETATM  127  H49 UNL     1      -9.056   0.097   0.652  1.00  0.00           H  
HETATM  128  H50 UNL     1     -10.840  -0.360   2.363  1.00  0.00           H  
HETATM  129  H51 UNL     1      -8.936  -3.136   3.103  1.00  0.00           H  
HETATM  130  H52 UNL     1     -10.896   1.092   4.146  1.00  0.00           H  
HETATM  131  H53 UNL     1      -8.919  -0.639   5.316  1.00  0.00           H  
HETATM  132  H54 UNL     1      -7.917   1.113   4.030  1.00  0.00           H  
HETATM  133  H55 UNL     1      -9.987   3.051   4.351  1.00  0.00           H  
HETATM  134  H56 UNL     1     -10.077   1.699   1.955  1.00  0.00           H  
HETATM  135  H57 UNL     1      -8.913   5.476   2.094  1.00  0.00           H  
HETATM  136  H58 UNL     1      -6.089   1.884  -0.068  1.00  0.00           H  
HETATM  137  H59 UNL     1      -7.195   0.265  -3.910  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3    3    4
CONECT    4    5   82
CONECT    5    6   73   83
CONECT    6    7   51   84
CONECT    7    8
CONECT    8    9   49   85
CONECT    9   10   13   86
CONECT   10   11   11   12
CONECT   12   87
CONECT   13   14
CONECT   14   15   47   88
CONECT   15   16
CONECT   16   17   45   89
CONECT   17   18   19   90
CONECT   18   91
CONECT   19   20   22   92
CONECT   20   21   93   94
CONECT   21   95
CONECT   22   23
CONECT   23   24   45   96
CONECT   24   25
CONECT   25   26   43   97
CONECT   26   27   28   98
CONECT   27   99
CONECT   28   29   31  100
CONECT   29   30  101  102
CONECT   30  103
CONECT   31   32
CONECT   32   33   43  104
CONECT   33   34
CONECT   34   35   41  105
CONECT   35   36  106  107
CONECT   36   37
CONECT   37   38   39  108
CONECT   38  109
CONECT   39   40   41  110
CONECT   40  111
CONECT   41   42  112
CONECT   42  113
CONECT   43   44  114
CONECT   44  115
CONECT   45   46  116
CONECT   46  117
CONECT   47   48   49  118
CONECT   48  119
CONECT   49   50  120
CONECT   50  121
CONECT   51   52
CONECT   52   53   55  122
CONECT   53   54  123  124
CONECT   54  125
CONECT   55   56   73  126
CONECT   56   57
CONECT   57   58   67  127
CONECT   58   59
CONECT   59   60   63  128
CONECT   60   61   61   62
CONECT   62  129
CONECT   63   64   65  130
CONECT   64  131
CONECT   65   66   67  132
CONECT   66  133
CONECT   67   68  134
CONECT   68   69
CONECT   69   70   70   71   71
CONECT   69   72
CONECT   72  135
CONECT   73   74  136
CONECT   74   75
CONECT   75   76   76   77   77
CONECT   75   78
CONECT   78  137
END
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SMILES for HMDB0062475 (β-L-IdoA2S-(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]2OS(O)(=O)=O)C(O)=O)[C@@H]1OS(O)(=O)=O
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INCHI for HMDB0062475 (β-L-IdoA2S-(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/C37H59NO38S2/c1-6(42)38-11-23(75-77(58,59)60)22(69-37-28(76-78(61,62)63)16(47)15(46)27(73-37)30(53)54)9(4-41)67-33(11)72-26-17(48)19(50)34(74-29(26)31(55)56)70-25-14(45)8(3-40)66-36(21(25)52)71-24-13(44)7(2-39)65-35(20(24)51)68-10-5-64-32(57)18(49)12(10)43/h7-29,32-37,39-41,43-52,57H,2-5H2,1H3,(H,38,42)(H,53,54)(H,55,56)(H,58,59,60)(H,61,62,63)/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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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Β-L-idoa2S-(1→4)-α-D-glcnac3S-(1→4)-β-D-glca(1→3)-β-D-gal(1→3)-β-D-gal(1→4)-D-xylpHMDB
IdoA2S(β1-4)glcnac3S(α1-4)glca(β1-3)gal(β1-3)gal(β1-4)xylHMDB
IdopA2S(β1-4)glcpnac3S(α1-4)glcpa(β1-3)galp(β1-3)galp(β1-4)xylpHMDB
beta-L-IdoA2S-(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-IdoA2S-(1→4)-alpha-D-glcnac3S-(1→4)-beta-D-glca(1→3)-beta-D-gal(1→3)-beta-D-gal(1→4)-D-xylpHMDB
IdoA2S(beta1-4)glcnac3S(alpha1-4)glca(beta1-3)gal(beta1-3)gal(beta1-4)xylHMDB
IdopA2S(beta1-4)glcpnac3S(alpha1-4)glcpa(beta1-3)galp(beta1-3)galp(beta1-4)xylpHMDB
2-O-SulfO-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
2-O-SulfO-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
IdoA2S-β-1,4-glcnac3S-α-1,4-glca-β-1,3-gal-β-1,3-gal-β-1,4-xyloseHMDB
IdoA2S-beta-1,4-glcnac3S-alpha-1,4-glca-beta-1,3-gal-beta-1,3-gal-beta-1,4-xyloseHMDB
IdoA(2S)-galnac(3S)-glca-gal-gal-xyl HMDB
β-L-IdoA2S-(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 FormulaC37H59NO38S2
Average Molecular Weight1189.97
Monoisotopic Molecular Weight1189.215648812
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-dihydroxy-5-(sulfooxy)oxane-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-dihydroxy-5-(sulfooxy)oxane-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]2OS(O)(=O)=O)C(O)=O)[C@@H]1OS(O)(=O)=O
InChI Identifier
InChI=1S/C37H59NO38S2/c1-6(42)38-11-23(75-77(58,59)60)22(69-37-28(76-78(61,62)63)16(47)15(46)27(73-37)30(53)54)9(4-41)67-33(11)72-26-17(48)19(50)34(74-29(26)31(55)56)70-25-14(45)8(3-40)66-36(21(25)52)71-24-13(44)7(2-39)65-35(20(24)51)68-10-5-64-32(57)18(49)12(10)43/h7-29,32-37,39-41,43-52,57H,2-5H2,1H3,(H,38,42)(H,53,54)(H,55,56)(H,58,59,60)(H,61,62,63)/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 KeyYDHDIXKWBIZOGD-QHRWLTKVSA-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
PropertyValueSource
logP-0.82ALOGPS
logP-15ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count36ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area615.65 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity222.85 m³·mol⁻¹ChemAxon
Polarizability106.66 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.94 minutes32390414
Predicted by Siyang on May 30, 202216.4529 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.44 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1482.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid282.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid35.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid243.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid134.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid490.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid459.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1307.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid983.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid180.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1713.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid396.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid570.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate754.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA664.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water934.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 10V, Positive-QTOFsplash10-0hu0-0911200002-065322ea9a1255ab35bb2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 20V, Positive-QTOFsplash10-0w30-0912200001-70084b6a88845f167d8e2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 40V, Positive-QTOFsplash10-0w29-1912200000-62da00ea0f4355dd2dec2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 10V, Negative-QTOFsplash10-00dj-1913101001-587be7882ee5897088572019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 20V, Negative-QTOFsplash10-022a-1912201101-83cd8618a1f78ee465802019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 40V, Negative-QTOFsplash10-01ot-5925111020-a162bf0427f5cf6bdc9a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 10V, Negative-QTOFsplash10-000i-1900000000-0fe9e8873b08bdf3132a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 20V, Negative-QTOFsplash10-0bvr-1901401000-5746f035a8acb1d478502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 40V, Negative-QTOFsplash10-0a4l-6910112200-92a7793ae555843ef3f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 10V, Positive-QTOFsplash10-006x-4900140000-f7320901f396c257e24e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 20V, Positive-QTOFsplash10-0296-3913200300-4422731482591116dac12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - β-L-IdoA2S-(1→4)-α-D-GlcNAc3S-(1→4)-β-D-GlcA(1→3)-β-D-Gal(1→3)-β-D-Gal(1→4)-D-Xyl 40V, Positive-QTOFsplash10-03xr-3912000000-3a0d16f0f748cafe7ba72021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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 Compound156908065
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