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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:39:50 UTC

Update Date

2021-09-26 23:18:05 UTC

HMDB ID

HMDB0260130

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-(sulfooxy)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on 6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-(sulfooxy)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3s,4s,5r)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122101402D          

 38 41  0  0  0  0            999 V2000
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   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 37  1  0  0  0  0
  3 38  1  0  0  0  0
M  END

HMDB0260130
     RDKit          3D
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-...
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.7195    0.9366    1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37  4  1  0
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M  END


  Mrv1652309122101402D          

 38 41  0  0  0  0            999 V2000
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  3 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260130

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OS(O)(=O)=O)C3=O)=CC(O)=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O16S/c22-7-4-10-12(11(5-7)35-21-16(28)14(26)15(27)19(36-21)20(29)30)13(25)18(37-38(31,32)33)17(34-10)6-1-2-8(23)9(24)3-6/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)

> <INCHI_KEY>
MUNIKFQDCPCQCR-UHFFFAOYSA-N

> <FORMULA>
C21H18O16S

> <MOLECULAR_WEIGHT>
558.42

> <EXACT_MASS>
558.031555674

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.98504922052639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-(sulfooxy)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-3.0332013071805375

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.664494532806931

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4573118913435463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731998654416828

> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

> <JCHEM_REFRACTIVITY>
118.86579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-(sulfooxy)chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260130
     RDKit          3D
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-...
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.7195    0.9366    1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    0.4586    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    1.0589    2.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -0.7127    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -1.0248    0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -0.5023   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -0.3608   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.7547   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    2.0339   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    3.1348   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    4.4228   -0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    2.9359   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.6546    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    1.5041    0.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    0.3157    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    0.3098    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.7221    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871   -0.6121    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1385    0.5404    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5074    0.7225    1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045    1.6112    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407    2.8208    0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506    1.4942    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -0.7942    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   -2.0526    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -2.8730   -0.5858 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.8450   -1.9275   -1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -3.5117   -1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148   -4.1370   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   -0.6576    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.6856    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.5823    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -1.3581   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -1.1161   -2.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -1.1841   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -2.4310   -1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -0.3667   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -0.6497   -0.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421    1.5337    3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232   -1.5458    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.4981   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    2.2209   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    4.7168   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    3.8132   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -1.6538    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384   -1.4734    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1388    0.0142    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0358    2.9229    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    2.3601    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -4.3898   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.4240   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -1.9356   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759   -0.6423   -2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -2.5962   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    0.7415   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -0.7724   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
  6 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  4  1  0
 32  8  1  0
 32 13  2  0
 23 16  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 29 50  1  0
 33 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  0
 37 55  1  0
 38 56  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.540   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    7                                                       
CONECT   18   14                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23                                                            
CONECT   30   22                                                            
CONECT   31   21                                                            
CONECT   32    8   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37    4                                                            
CONECT   38    3                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0260130
HETATM    1  O1  UNL     1       6.719   0.937   1.585  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.563   0.459   1.513  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.561   1.059   2.269  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.303  -0.713   0.638  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.962  -1.025   0.749  1.00  0.00           O  
HETATM    6  C3  UNL     1       3.277  -0.502  -0.346  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.919  -0.361  -0.121  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.144   0.755  -0.100  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.613   2.034  -0.317  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.783   3.135  -0.285  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.298   4.423  -0.511  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.552   2.936  -0.028  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.076   1.655   0.199  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.347   1.504   0.440  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.914   0.316   0.665  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.342   0.310   0.920  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.101  -0.722   1.363  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.487  -0.612   1.530  1.00  0.00           C  
HETATM   19  C13 UNL     1      -7.138   0.540   1.256  1.00  0.00           C  
HETATM   20  O7  UNL     1      -8.507   0.723   1.397  1.00  0.00           O  
HETATM   21  C14 UNL     1      -6.404   1.611   0.805  1.00  0.00           C  
HETATM   22  O8  UNL     1      -7.041   2.821   0.511  1.00  0.00           O  
HETATM   23  C15 UNL     1      -5.051   1.494   0.644  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.146  -0.794   0.642  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.665  -2.053   0.855  1.00  0.00           O  
HETATM   26  S1  UNL     1      -3.169  -2.873  -0.586  1.00  0.00           S  
HETATM   27  O10 UNL     1      -3.845  -1.927  -1.525  1.00  0.00           O  
HETATM   28  O11 UNL     1      -1.974  -3.512  -1.243  1.00  0.00           O  
HETATM   29  O12 UNL     1      -4.215  -4.137  -0.162  1.00  0.00           O  
HETATM   30  C17 UNL     1      -0.763  -0.658   0.384  1.00  0.00           C  
HETATM   31  O13 UNL     1      -0.055  -1.686   0.365  1.00  0.00           O  
HETATM   32  C18 UNL     1      -0.214   0.582   0.158  1.00  0.00           C  
HETATM   33  C19 UNL     1       3.623  -1.358  -1.527  1.00  0.00           C  
HETATM   34  O14 UNL     1       2.818  -1.116  -2.636  1.00  0.00           O  
HETATM   35  C20 UNL     1       5.092  -1.184  -1.827  1.00  0.00           C  
HETATM   36  O15 UNL     1       5.724  -2.431  -1.899  1.00  0.00           O  
HETATM   37  C21 UNL     1       5.732  -0.367  -0.747  1.00  0.00           C  
HETATM   38  O16 UNL     1       7.119  -0.650  -0.817  1.00  0.00           O  
HETATM   39  H1  UNL     1       4.742   1.534   3.143  1.00  0.00           H  
HETATM   40  H2  UNL     1       5.923  -1.546   1.014  1.00  0.00           H  
HETATM   41  H3  UNL     1       3.718   0.498  -0.529  1.00  0.00           H  
HETATM   42  H4  UNL     1       2.658   2.221  -0.521  1.00  0.00           H  
HETATM   43  H5  UNL     1       1.293   4.717  -1.488  1.00  0.00           H  
HETATM   44  H6  UNL     1      -1.190   3.813  -0.006  1.00  0.00           H  
HETATM   45  H7  UNL     1      -4.618  -1.654   1.621  1.00  0.00           H  
HETATM   46  H8  UNL     1      -7.038  -1.473   1.887  1.00  0.00           H  
HETATM   47  H9  UNL     1      -9.139   0.014   1.716  1.00  0.00           H  
HETATM   48  H10 UNL     1      -8.036   2.923   0.624  1.00  0.00           H  
HETATM   49  H11 UNL     1      -4.512   2.360   0.287  1.00  0.00           H  
HETATM   50  H12 UNL     1      -4.756  -4.390  -0.946  1.00  0.00           H  
HETATM   51  H13 UNL     1       3.420  -2.424  -1.227  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.822  -1.936  -3.217  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.176  -0.642  -2.794  1.00  0.00           H  
HETATM   54  H16 UNL     1       6.226  -2.596  -1.045  1.00  0.00           H  
HETATM   55  H17 UNL     1       5.689   0.741  -0.963  1.00  0.00           H  
HETATM   56  H18 UNL     1       7.381  -0.772  -1.766  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   39
CONECT    4    5   37   40
CONECT    5    6
CONECT    6    7   33   41
CONECT    7    8
CONECT    8    9    9   32
CONECT    9   10   42
CONECT   10   11   12   12
CONECT   11   43
CONECT   12   13   44
CONECT   13   14   32   32
CONECT   14   15
CONECT   15   16   24   24
CONECT   16   17   17   23
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   21
CONECT   20   47
CONECT   21   22   23   23
CONECT   22   48
CONECT   23   49
CONECT   24   25   30
CONECT   25   26
CONECT   26   27   27   28   28
CONECT   26   29
CONECT   29   50
CONECT   30   31   31   32
CONECT   33   34   35   51
CONECT   34   52
CONECT   35   36   37   53
CONECT   36   54
CONECT   37   38   55
CONECT   38   56
END

HMDB0260130
     RDKit          3D
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-...
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.7195    0.9366    1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    0.4586    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    1.0589    2.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -0.7127    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -1.0248    0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -0.5023   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -0.3608   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.7547   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    2.0339   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    3.1348   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    4.4228   -0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    2.9359   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.6546    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    1.5041    0.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    0.3157    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    0.3098    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.7221    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871   -0.6121    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1385    0.5404    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5074    0.7225    1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045    1.6112    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407    2.8208    0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506    1.4942    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -0.7942    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   -2.0526    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -2.8730   -0.5858 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.8450   -1.9275   -1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -3.5117   -1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148   -4.1370   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   -0.6576    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.6856    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.5823    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -1.3581   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -1.1161   -2.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -1.1841   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -2.4310   -1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -0.3667   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -0.6497   -0.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421    1.5337    3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232   -1.5458    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.4981   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    2.2209   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    4.7168   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    3.8132   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -1.6538    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384   -1.4734    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1388    0.0142    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0358    2.9229    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    2.3601    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -4.3898   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.4240   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -1.9356   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759   -0.6423   -2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -2.5962   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    0.7415   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -0.7724   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
  6 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  4  1  0
 32  8  1  0
 32 13  2  0
 23 16  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 29 50  1  0
 33 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  0
 37 55  1  0
 38 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-(sulfooxy)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-(sulphooxy)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-(sulphooxy)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate	Generator
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulphooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate	Generator
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulphooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₂₁H₁₈O₁₆S

Average Molecular Weight

558.42

Monoisotopic Molecular Weight

558.031555674

IUPAC Name

6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-(sulfooxy)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-(sulfooxy)chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OS(O)(=O)=O)C3=O)=CC(O)=C2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C21H18O16S/c22-7-4-10-12(11(5-7)35-21-16(28)14(26)15(27)19(36-21)20(29)30)13(25)18(37-38(31,32)33)17(34-10)6-1-2-8(23)9(24)3-6/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)

InChI Key

MUNIKFQDCPCQCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-5-o-glucuronide
3-sulfated flavonoid
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Arylsulfate
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Beta-hydroxy acid
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous ester
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.18	ALOGPS
logP	-3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.87 m³·mol⁻¹	ChemAxon
Polarizability	48.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	217.283	32859911
AllCCS	[M+H-H2O]+	215.539	32859911
AllCCS	[M+Na]+	219.319	32859911
AllCCS	[M+NH4]+	218.869	32859911
AllCCS	[M-H]-	213.595	32859911
AllCCS	[M+Na-2H]-	214.611	32859911
AllCCS	[M+HCOO]-	215.878	32859911
DeepCCS	[M+H]+	218.678	30932474
DeepCCS	[M-H]-	216.283	30932474
DeepCCS	[M-2H]-	249.29	30932474
DeepCCS	[M+Na]+	224.989	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OS(O)(=O)=O)C3=O)=CC(O)=C2)OC(C1O)C(O)=O	7242.6	Standard polar	33892256
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OS(O)(=O)=O)C3=O)=CC(O)=C2)OC(C1O)C(O)=O	4297.8	Standard non polar	33892256
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OS(O)(=O)=O)C3=O)=CC(O)=C2)OC(C1O)C(O)=O	5135.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #41	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC3=C2C(=O)C(OS(=O)(=O)O)=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O3)C(O)C(O)C1O	4639.1	Semi standard non polar	33892256
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #41	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC3=C2C(=O)C(OS(=O)(=O)O)=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O3)C(O)C(O)C1O	4643.8	Standard non polar	33892256
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #41	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC3=C2C(=O)C(OS(=O)(=O)O)=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O3)C(O)C(O)C1O	7047.1	Standard polar	33892256
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #43	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC3=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O3)C(O)C(O)C1O	4646.2	Semi standard non polar	33892256
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #43	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC3=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O3)C(O)C(O)C1O	4893.9	Standard non polar	33892256
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #43	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC3=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O3)C(O)C(O)C1O	7080.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0260130)

MOL for HMDB0260130 ((2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0260130 ((2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0260130 ((2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0260130 ((2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0260130 ((2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0260130 ((2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0260130 ((2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0260130 ((2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0260130 ((2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0260130 ((2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra