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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-08 14:59:05 UTC

Update Date

2021-09-14 14:57:26 UTC

HMDB ID

HMDB0029184

Secondary Accession Numbers

HMDB29184

Metabolite Identification

Common Name

4'-O-Methyl-(-)-epicatechin-7-O-sulphate

Description

4'-O-Methyl-(-)-epicatechin-7-O-sulphate belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Based on a literature review very few articles have been published on 4'-O-Methyl-(-)-epicatechin-7-O-sulphate.

Structure

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

HMDB0029184
     RDKit          3D
4'-O-Methyl-(-)-epicatechin-7-O-sulphate
 40 42  0  0  0  0  0  0  0  0999 V2000
    6.4405    0.4200   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518   -0.7135   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904   -0.7680   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.3477   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    0.3060    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -0.8465   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.8797    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    0.2485   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.3847   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    1.2661   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    1.4568   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735    2.5859   -1.6472 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.1426    3.2601   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723    1.8660   -3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    0.7118    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.1929    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -0.8884    2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -0.3506    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.3080    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -0.8789    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    0.4462    1.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.9560   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -1.9314   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -3.0628   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    1.0962   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171    0.1589   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    1.0107    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    1.2564    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    1.1852    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.7685   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    1.8509   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617    0.8916   -2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270    0.8397    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.5634    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -1.3817    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -2.3039    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -1.5463    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    0.5142    2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -2.8762   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -3.0145   -1.3144 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20  7  1  0
 18  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
 10 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 19 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    0.8250    0.0000 C   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
   -1.4289    0.8250    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   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
    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
    4.2868    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
  7 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 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
 19 10  1  0  0  0  0
 17 12  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029184

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1OC2=CC(=CC(O)=C2CC1O)S(O)=O

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

> <INCHI_KEY>
JENKBLJXTTYNTJ-UHFFFAOYSA-N

> <FORMULA>
C16H16O7S

> <MOLECULAR_WEIGHT>
352.36

> <EXACT_MASS>
352.061674029

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.27788250846212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.2076908913333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.4536076170405

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0624216675221083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3132462185767277

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
87.64720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029184
     RDKit          3D
4'-O-Methyl-(-)-epicatechin-7-O-sulphate
 40 42  0  0  0  0  0  0  0  0999 V2000
    6.4405    0.4200   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518   -0.7135   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904   -0.7680   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.3477   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    0.3060    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -0.8465   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.8797    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    0.2485   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.3847   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    1.2661   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    1.4568   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735    2.5859   -1.6472 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.1426    3.2601   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723    1.8660   -3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    0.7118    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.1929    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -0.8884    2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -0.3506    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.3080    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -0.8789    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    0.4462    1.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.9560   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -1.9314   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -3.0628   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    1.0962   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171    0.1589   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    1.0107    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    1.2564    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    1.1852    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.7685   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    1.8509   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617    0.8916   -2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270    0.8397    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.5634    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -1.3817    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -2.3039    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -1.5463    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    0.5142    2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -2.8762   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -3.0145   -1.3144 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20  7  1  0
 18  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
 10 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 19 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   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0       8.002   0.000   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -4.620   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   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3                                                       
CONECT   10    7   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   10                                                  
CONECT   20   19                                                            
CONECT   21   14   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0029184
HETATM    1  C1  UNL     1       6.440   0.420  -0.504  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.652  -0.714  -0.717  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.290  -0.768  -0.546  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.600   0.348  -0.136  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.217   0.306   0.041  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.498  -0.847  -0.187  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.048  -0.880   0.003  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.606   0.248  -0.555  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.976   0.385  -0.249  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.771   1.266  -0.957  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.101   1.457  -0.724  1.00  0.00           C  
HETATM   12  S1  UNL     1      -5.073   2.586  -1.647  1.00  0.00           S  
HETATM   13  O3  UNL     1      -6.143   3.260  -0.806  1.00  0.00           O  
HETATM   14  O4  UNL     1      -5.772   1.866  -3.012  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.670   0.712   0.288  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.899  -0.193   1.030  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.558  -0.888   2.016  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.560  -0.351   0.758  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.780  -1.308   1.558  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.309  -0.879   1.474  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.257   0.446   1.904  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.206  -1.956  -0.597  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.591  -1.931  -0.779  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.271  -3.063  -1.192  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.321   1.096  -1.377  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.517   0.159  -0.397  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.149   1.011   0.395  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.156   1.256   0.045  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.676   1.185   0.364  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.437  -1.768  -0.445  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.298   1.851  -1.761  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.862   0.892  -2.933  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.727   0.840   0.499  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.105  -1.563   2.607  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.095  -1.382   2.620  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.830  -2.304   1.076  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.330  -1.546   2.065  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.086   0.514   2.879  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.683  -2.876  -0.786  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.270  -3.015  -1.314  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    6   29
CONECT    6    7   22
CONECT    7    8   20   30
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   31
CONECT   11   12   15   15
CONECT   12   13   13   14
CONECT   14   32
CONECT   15   16   33
CONECT   16   17   18   18
CONECT   17   34
CONECT   18   19
CONECT   19   20   35   36
CONECT   20   21   37
CONECT   21   38
CONECT   22   23   23   39
CONECT   23   24
CONECT   24   40
END

HMDB0029184
     RDKit          3D
4'-O-Methyl-(-)-epicatechin-7-O-sulphate
 40 42  0  0  0  0  0  0  0  0999 V2000
    6.4405    0.4200   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518   -0.7135   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904   -0.7680   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.3477   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    0.3060    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -0.8465   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.8797    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    0.2485   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.3847   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    1.2661   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    1.4568   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735    2.5859   -1.6472 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.1426    3.2601   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723    1.8660   -3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    0.7118    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.1929    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -0.8884    2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -0.3506    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.3080    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -0.8789    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    0.4462    1.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.9560   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -1.9314   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -3.0628   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    1.0962   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171    0.1589   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    1.0107    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    1.2564    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    1.1852    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.7685   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    1.8509   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617    0.8916   -2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270    0.8397    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.5634    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -1.3817    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -2.3039    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -1.5463    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    0.5142    2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -2.8762   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -3.0145   -1.3144 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20  7  1  0
 18  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
 10 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 19 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
4'-O-Methyl-(-)-epicatechin-7-O-sulfate	Generator
4'-O-Methyl-(-)-epicatechin-7-O-sulfuric acid	Generator
4'-O-Methyl-(-)-epicatechin-7-O-sulphuric acid	Generator
3,5-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-sulfinate	HMDB
3,5-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-sulphinate	HMDB
3,5-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-sulphinic acid	HMDB

Chemical Formula

C₁₆H₁₆O₇S

Average Molecular Weight

352.36

Monoisotopic Molecular Weight

352.061674029

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C1OC2=CC(=CC(O)=C2CC1O)S(O)=O

InChI Identifier

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

InChI Key

JENKBLJXTTYNTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

4'-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0127892)

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	4.73 g/L	ALOGPS
logP	1.64	ALOGPS
logP	1.21	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.06	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	34.28 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]+	181.636	31661259
DarkChem	[M-H]-	184.658	31661259
DarkChem	[M+H]+	181.636	31661259
DarkChem	[M-H]-	184.658	31661259
DeepCCS	[M+H]+	180.194	30932474
DeepCCS	[M-H]-	177.836	30932474
DeepCCS	[M-2H]-	211.233	30932474
DeepCCS	[M+Na]+	186.46	30932474
AllCCS	[M+H]+	182.1	32859911
AllCCS	[M+H-H2O]+	179.0	32859911
AllCCS	[M+NH4]+	185.0	32859911
AllCCS	[M+Na]+	185.9	32859911
AllCCS	[M-H]-	179.6	32859911
AllCCS	[M+Na-2H]-	179.5	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methyl-(-)-epicatechin-7-O-sulphate	COC1=C(O)C=C(C=C1)C1OC2=CC(=CC(O)=C2CC1O)S(O)=O	4768.6	Standard polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate	COC1=C(O)C=C(C=C1)C1OC2=CC(=CC(O)=C2CC1O)S(O)=O	3262.7	Standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate	COC1=C(O)C=C(C=C1)C1OC2=CC(=CC(O)=C2CC1O)S(O)=O	3349.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	3382.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	3382.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	3423.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	3423.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	3376.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	3376.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O)=C3CC2O)C=C1O	3399.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O)=C3CC2O)C=C1O	3399.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	3295.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	3295.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3252.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3252.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	3278.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	3278.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	3235.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	3235.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #5	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	3302.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #5	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	3302.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #6	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	3245.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #6	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	3245.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3185.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3185.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	3234.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	3234.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3165.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3165.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	3171.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	3171.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,4TMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3151.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,4TMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3770.6	Standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3674.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3674.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	3713.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	3713.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3692.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3692.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)C=C1O	3684.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)C=C1O	3684.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3856.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3856.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3817.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3817.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3806.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3806.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3843.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3843.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #5	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	3834.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #5	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	3834.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #6	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3809.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #6	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3809.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3948.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3948.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3923.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3923.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3887.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3887.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3884.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #4	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3884.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,4TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3994.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-7-O-sulphate,4TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(S(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4643.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-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 - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 10V, Positive-QTOF	splash10-0udr-0609000000-bd29aa2e622abb1fe36a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 20V, Positive-QTOF	splash10-000i-0911000000-74f12cb1f51c2ef511df	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 40V, Positive-QTOF	splash10-0a4i-1900000000-6b30b0be09754d48285e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 10V, Negative-QTOF	splash10-0udi-0109000000-6ba758ee32360d4ed03f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 20V, Negative-QTOF	splash10-0hh9-1905000000-0ab98fb9871dec52d6c5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 40V, Negative-QTOF	splash10-03k9-5910000000-2d4e4771e9051573a3bc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 10V, Negative-QTOF	splash10-0udi-0049000000-92b5f496bd30223c0b8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 20V, Negative-QTOF	splash10-11pi-2439000000-b6e6779e9a52ce951857	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 40V, Negative-QTOF	splash10-03dj-9473000000-b40cf20e3a9c6274eb98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 10V, Positive-QTOF	splash10-0f79-0039000000-9c0de7a66ae2f96831bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 20V, Positive-QTOF	splash10-0fe0-0659000000-8c215f1430758d11d342	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-7-O-sulphate 40V, Positive-QTOF	splash10-01w0-7896000000-7fa0ef1dbbca2bce4436	2021-09-22	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	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
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20853910	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

FDB031395

KNApSAcK ID

Not Available

Chemspider ID

74849514

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834262

PDB ID

Not Available

ChEBI ID

175493

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 4'-O-Methyl-(-)-epicatechin-7-O-sulphate (HMDB0029184)

MOL for HMDB0029184 (4'-O-Methyl-(-)-epicatechin-7-O-sulphate)

3D MOL for HMDB0029184 (4'-O-Methyl-(-)-epicatechin-7-O-sulphate)

3D SDF for HMDB0029184 (4'-O-Methyl-(-)-epicatechin-7-O-sulphate)

3D-SDF for HMDB0029184 (4'-O-Methyl-(-)-epicatechin-7-O-sulphate)

PDB for HMDB0029184 (4'-O-Methyl-(-)-epicatechin-7-O-sulphate)

3D PDB for HMDB0029184 (4'-O-Methyl-(-)-epicatechin-7-O-sulphate)

SMILES for HMDB0029184 (4'-O-Methyl-(-)-epicatechin-7-O-sulphate)

INCHI for HMDB0029184 (4'-O-Methyl-(-)-epicatechin-7-O-sulphate)

Structure for HMDB0029184 (4'-O-Methyl-(-)-epicatechin-7-O-sulphate)

3D Structure for HMDB0029184 (4'-O-Methyl-(-)-epicatechin-7-O-sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra