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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-08 14:58:51 UTC

Update Date

2021-09-14 14:57:21 UTC

HMDB ID

HMDB0029176

Secondary Accession Numbers

HMDB29176

Metabolite Identification

Common Name

3'-O-Methyl-(-)-epicatechin-5-O-sulphate

Description

3'-O-Methyl-(-)-epicatechin-5-O-sulphate belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. Based on a literature review very few articles have been published on 3'-O-Methyl-(-)-epicatechin-5-O-sulphate.

Structure

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

HMDB0029176
     RDKit          3D
3'-O-Methyl-(-)-epicatechin-5-O-sulphate
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.8454   -2.4433    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -1.5364   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.3846   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -0.0580    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.0779   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    1.4636    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    1.8532   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    1.2085   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    1.7567   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    1.1549   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568    1.7707   -1.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -0.0699   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -0.6548    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.2170    0.9443 S   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7632   -2.3838    1.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -3.4668   -0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   -0.0053    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.6397    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    0.4760    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    1.1149    2.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    1.9193   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    1.6174   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    0.4685   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653    0.1617   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -3.2146    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -2.9625    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -1.8546    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.7058    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    2.4086    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.7178   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    2.3963   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193   -0.5767   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -4.2755    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -1.2809    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.2341    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    0.0933    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.8535    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    2.8318   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.2917   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824   -0.6720   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 19  6  1  0
 17  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 16 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
M  END

  Mrv1652308071918032D          

 24 26  0  0  0  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  9  3  1  0  0  0  0
 15 10  1  0  0  0  0
 20 12  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029176

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O7S/c1-22-14-4-8(2-3-11(14)18)16-12(19)7-10-13(23-16)5-9(17)6-15(10)24(20)21/h2-6,12,16-19H,7H2,1H3,(H,20,21)

> <INCHI_KEY>
OMVRUQZBAZIVBR-UHFFFAOYSA-N

> <FORMULA>
C16H16O7S

> <MOLECULAR_WEIGHT>
352.36

> <EXACT_MASS>
352.061674029

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.02150885381827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.2076908913333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.551210948175688

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8697523869791408

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3037466143455303

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
87.64720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029176
     RDKit          3D
3'-O-Methyl-(-)-epicatechin-5-O-sulphate
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.8454   -2.4433    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -1.5364   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.3846   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -0.0580    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.0779   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    1.4636    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    1.8532   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    1.2085   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    1.7567   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    1.1549   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568    1.7707   -1.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -0.0699   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -0.6548    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.2170    0.9443 S   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7632   -2.3838    1.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -3.4668   -0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   -0.0053    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.6397    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    0.4760    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    1.1149    2.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    1.9193   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    1.6174   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    0.4685   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653    0.1617   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -3.2146    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -2.9625    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -1.8546    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.7058    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    2.4086    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.7178   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    2.3963   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193   -0.5767   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -4.2755    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -1.2809    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.2341    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    0.0933    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.8535    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    2.8318   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.2917   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824   -0.6720   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 19  6  1  0
 17  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 16 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
M  END

HEADER    PROTEIN                                 07-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-AUG-19         0                                  
HETATM    1  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       2.667   1.540   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   10                                                  
CONECT   16   15                                                            
CONECT   17   13   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   12                                                       
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0029176
HETATM    1  C1  UNL     1       3.845  -2.443   0.775  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.209  -1.536  -0.202  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.564  -0.385  -0.547  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.393  -0.058   0.154  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.678   1.078  -0.122  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.446   1.464   0.590  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.587   1.853  -0.302  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.802   1.209  -0.372  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.888   1.757  -1.044  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.120   1.155  -1.144  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.157   1.771  -1.836  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.247  -0.070  -0.524  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.204  -0.655   0.154  1.00  0.00           C  
HETATM   14  S1  UNL     1      -3.365  -2.217   0.944  1.00  0.00           S  
HETATM   15  O4  UNL     1      -4.763  -2.384   1.498  1.00  0.00           O  
HETATM   16  O5  UNL     1      -2.959  -3.467  -0.121  1.00  0.00           O  
HETATM   17  C11 UNL     1      -1.968  -0.005   0.229  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.839  -0.640   0.965  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.037   0.476   1.601  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.942   1.115   2.486  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.146   1.919  -1.134  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.295   1.617  -1.835  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.997   0.469  -1.539  1.00  0.00           C  
HETATM   24  O7  UNL     1       5.165   0.162  -2.252  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.572  -3.215   1.006  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.901  -2.962   0.439  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.531  -1.855   1.684  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.023  -0.706   0.936  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.667   2.409   1.175  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.729   2.718  -1.510  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.794   2.396  -1.356  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.219  -0.577  -0.586  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.671  -4.276   0.410  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.218  -1.281   1.760  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.268  -1.234   0.253  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.759   0.093   2.252  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.333   1.853   1.978  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.594   2.832  -1.374  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.640   2.292  -2.621  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.682  -0.672  -2.043  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   28
CONECT    5    6   21   21
CONECT    6    7   19   29
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   30
CONECT   10   11   12   12
CONECT   11   31
CONECT   12   13   32
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   33
CONECT   17   18
CONECT   18   19   34   35
CONECT   19   20   36
CONECT   20   37
CONECT   21   22   38
CONECT   22   23   23   39
CONECT   23   24
CONECT   24   40
END

HMDB0029176
     RDKit          3D
3'-O-Methyl-(-)-epicatechin-5-O-sulphate
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.8454   -2.4433    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -1.5364   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.3846   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -0.0580    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.0779   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    1.4636    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    1.8532   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    1.2085   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    1.7567   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    1.1549   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568    1.7707   -1.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -0.0699   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -0.6548    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.2170    0.9443 S   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7632   -2.3838    1.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -3.4668   -0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   -0.0053    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.6397    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    0.4760    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    1.1149    2.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    1.9193   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    1.6174   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    0.4685   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653    0.1617   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -3.2146    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -2.9625    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -1.8546    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.7058    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    2.4086    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.7178   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    2.3963   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193   -0.5767   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -4.2755    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -1.2809    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.2341    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    0.0933    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.8535    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    2.8318   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.2917   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824   -0.6720   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 19  6  1  0
 17  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 16 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-O-Methyl-(-)-epicatechin-5-O-sulfate	Generator
3'-O-Methyl-(-)-epicatechin-5-O-sulfuric acid	Generator
3'-O-Methyl-(-)-epicatechin-5-O-sulphuric acid	Generator
3,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinate	HMDB
3,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulphinate	HMDB
3,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulphinic acid	HMDB

Chemical Formula

C₁₆H₁₆O₇S

Average Molecular Weight

352.36

Monoisotopic Molecular Weight

352.061674029

IUPAC Name

3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinic acid

Traditional Name

3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O

InChI Identifier

InChI=1S/C16H16O7S/c1-22-14-4-8(2-3-11(14)18)16-12(19)7-10-13(23-16)5-9(17)6-15(10)24(20)21/h2-6,12,16-19H,7H2,1H3,(H,20,21)

InChI Key

OMVRUQZBAZIVBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Flavan
Methoxyphenol
Benzopyran
1-benzopyran
Chromane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Sulfinic acid
Secondary alcohol
Sulfinic acid derivative
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0127793)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	4.85 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.21	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.87	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	87.65 m³·mol⁻¹	ChemAxon
Polarizability	34.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.229	31661259
DarkChem	[M-H]-	185.032	31661259
DarkChem	[M+H]+	182.229	31661259
DarkChem	[M-H]-	185.032	31661259
DeepCCS	[M+H]+	178.401	30932474
DeepCCS	[M-H]-	176.043	30932474
DeepCCS	[M-2H]-	210.045	30932474
DeepCCS	[M+Na]+	185.426	30932474
AllCCS	[M+H]+	181.9	32859911
AllCCS	[M+H-H2O]+	178.7	32859911
AllCCS	[M+NH4]+	184.8	32859911
AllCCS	[M+Na]+	185.7	32859911
AllCCS	[M-H]-	179.5	32859911
AllCCS	[M+Na-2H]-	179.4	32859911
AllCCS	[M+HCOO]-	179.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methyl-(-)-epicatechin-5-O-sulphate	COC1=C(O)C=CC(=C1)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O	4734.5	Standard polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate	COC1=C(O)C=CC(=C1)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O	3226.1	Standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate	COC1=C(O)C=CC(=C1)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O	3402.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #1	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C	3342.2	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #1	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C	3342.2	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O	3324.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O	3324.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #3	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O	3378.2	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #3	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O	3378.2	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #4	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O	3342.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #4	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O	3342.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C	3300.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C	3300.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3248.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3248.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C	3272.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C	3272.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O	3226.8	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O	3226.8	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #5	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	3236.3	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #5	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	3236.3	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #6	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O	3294.8	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #6	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O	3294.8	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3189.4	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3189.4	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C	3255.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C	3255.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3180.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3180.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	3167.7	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	3167.7	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3167.3	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3470.7	Standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #1	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3656.3	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #1	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3656.3	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3653.7	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3653.7	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #3	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O	3668.2	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #3	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O	3668.2	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #4	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	3641.2	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #4	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	3641.2	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3856.7	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3856.7	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3809.7	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3809.7	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3811.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3811.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3802.6	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3802.6	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #5	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3783.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #5	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3783.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #6	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	3809.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #6	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	3809.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3943.3	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3943.3	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3945.4	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3945.4	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3878.5	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3878.5	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3853.4	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3853.4	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3995.5	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4302.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Positive-QTOF	splash10-0udr-0709000000-b4d7c48c3436c32c05b9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Positive-QTOF	splash10-000i-0911000000-735ac46d78da784f9691	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Positive-QTOF	splash10-0a4i-3900000000-cb4fb699b1af7c6ac15c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Negative-QTOF	splash10-0udi-0209000000-96bdfeb3f0d6ff2f9641	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Negative-QTOF	splash10-0fsi-1905000000-22283d1f82ccfc4ef6a6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Negative-QTOF	splash10-03di-6910000000-6c2c616bb92df3ce2536	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Negative-QTOF	splash10-0udi-0049000000-bb9ecd402646a9443262	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Negative-QTOF	splash10-0jbi-0492000000-d22bdc11ece73fe47e66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Negative-QTOF	splash10-0ik9-4391000000-36b6d0e2346dbbf9b65f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Positive-QTOF	splash10-0udr-0039000000-a49542de0bc4c725680f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Positive-QTOF	splash10-000i-0493000000-d22fdba19503af6af091	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Positive-QTOF	splash10-059i-2951000000-abc82ef0d2f36a31a59b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20853910	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21736852	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Diabetes mellitus	23637065	details

Associated Disorders and Diseases

Disease References

Diabetes mellitus type 2
Llorach R, Urpi-Sarda M, Tulipani S, Garcia-Aloy M, Monagas M, Andres-Lacueva C: Metabolomic fingerprint in patients at high risk of cardiovascular disease by cocoa intervention. Mol Nutr Food Res. 2013 Jun;57(6):962-73. doi: 10.1002/mnfr.201200736. Epub 2013 May 2. [PubMed:23637065 ]

Associated OMIM IDs

125853 (Diabetes mellitus type 2)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031389

KNApSAcK ID

Not Available

Chemspider ID

74849511

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834117

PDB ID

Not Available

ChEBI ID

145963

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3'-O-Methyl-(-)-epicatechin-5-O-sulphate (HMDB0029176)

MOL for HMDB0029176 (3'-O-Methyl-(-)-epicatechin-5-O-sulphate)

3D MOL for HMDB0029176 (3'-O-Methyl-(-)-epicatechin-5-O-sulphate)

3D SDF for HMDB0029176 (3'-O-Methyl-(-)-epicatechin-5-O-sulphate)

3D-SDF for HMDB0029176 (3'-O-Methyl-(-)-epicatechin-5-O-sulphate)

PDB for HMDB0029176 (3'-O-Methyl-(-)-epicatechin-5-O-sulphate)

3D PDB for HMDB0029176 (3'-O-Methyl-(-)-epicatechin-5-O-sulphate)

SMILES for HMDB0029176 (3'-O-Methyl-(-)-epicatechin-5-O-sulphate)

INCHI for HMDB0029176 (3'-O-Methyl-(-)-epicatechin-5-O-sulphate)

Structure for HMDB0029176 (3'-O-Methyl-(-)-epicatechin-5-O-sulphate)

3D Structure for HMDB0029176 (3'-O-Methyl-(-)-epicatechin-5-O-sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra