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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-08 14:59:02 UTC

Update Date

2021-09-14 14:57:21 UTC

HMDB ID

HMDB0029182

Secondary Accession Numbers

HMDB29182

Metabolite Identification

Common Name

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

Description

4'-O-Methyl-(-)-epicatechin-5-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-5-O-sulphate.

Structure

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

HMDB0029182
     RDKit          3D
4'-O-Methyl-(-)-epicatechin-5-O-sulphate
 40 42  0  0  0  0  0  0  0  0999 V2000
    6.2744    0.0049   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    0.0632    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    0.1836    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.2470   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    0.3660   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    0.4246    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.5533    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.3593   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.4466   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -0.8947   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.9858   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -1.4321   -3.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322   -0.6227   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -0.1833    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    0.2775    1.6503 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.3131   -0.5034    1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    1.9558    1.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -0.0921    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    0.3783    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    0.3004    1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.9059    2.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.3609    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.2407    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    0.1766    2.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   -0.9679   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800    0.0622   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    0.8049   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.2017   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.4151   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.6163    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -1.1674   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -2.4309   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084   -0.6986   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    2.0860    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.3171    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    1.3813    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    1.1096    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.6965    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    0.4058    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    0.0884    2.4845 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
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 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
 12 32  1  0
 13 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
   -3.5724   -3.7125    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   -2.4750    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
   -1.4289   -2.4750    0.0000 C   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
   -2.1434   -3.7125    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
    0.0000   -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
    2.8579   -1.6500    0.0000 O   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
  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6 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  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8  3  1  0  0  0  0
 15 10  1  0  0  0  0
 21 12  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029182

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1O)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O

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

> <INCHI_KEY>
HRNHDBYAOGNRGL-UHFFFAOYSA-N

> <FORMULA>
C16H16O7S

> <MOLECULAR_WEIGHT>
352.36

> <EXACT_MASS>
352.061674029

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16038441597761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.2076908913333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.493570261757398

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8697523916644592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3039581987390987

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
87.64720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029182
     RDKit          3D
4'-O-Methyl-(-)-epicatechin-5-O-sulphate
 40 42  0  0  0  0  0  0  0  0999 V2000
    6.2744    0.0049   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    0.0632    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    0.1836    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.2470   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    0.3660   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    0.4246    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.5533    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.3593   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.4466   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -0.8947   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.9858   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -1.4321   -3.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322   -0.6227   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -0.1833    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    0.2775    1.6503 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.3131   -0.5034    1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    1.9558    1.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -0.0921    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    0.3783    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    0.3004    1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.9059    2.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.3609    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.2407    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    0.1766    2.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   -0.9679   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800    0.0622   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    0.8049   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.2017   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.4151   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.6163    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -1.1674   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -2.4309   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084   -0.6986   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    2.0860    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.3171    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    1.3813    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    1.1096    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.6965    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    0.4058    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    0.0884    2.4845 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
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 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
 12 32  1  0
 13 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      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+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  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       2.667   1.540   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9    3                                                  
CONECT    9    8                                                            
CONECT   10    6   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   10                                                  
CONECT   16   15                                                            
CONECT   17   13   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12                                                       
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0029182
HETATM    1  C1  UNL     1       6.274   0.005  -1.208  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.656   0.063   0.043  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.284   0.184   0.173  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.515   0.247  -0.991  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.162   0.366  -0.828  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.540   0.425   0.411  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.070   0.553   0.411  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.446  -0.359  -0.538  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.821  -0.447  -0.659  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.401  -0.895  -1.860  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.769  -0.986  -1.991  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.325  -1.432  -3.190  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.532  -0.623  -0.908  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.972  -0.183   0.271  1.00  0.00           C  
HETATM   15  S1  UNL     1      -4.983   0.278   1.650  1.00  0.00           S  
HETATM   16  O4  UNL     1      -6.313  -0.503   1.605  1.00  0.00           O  
HETATM   17  O5  UNL     1      -5.314   1.956   1.479  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.603  -0.092   0.403  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.021   0.378   1.662  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.540   0.300   1.772  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.093  -0.906   2.315  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.310   0.361   1.538  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.680   0.241   1.419  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.456   0.177   2.567  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.984  -0.968  -1.678  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.380   0.062  -1.030  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.946   0.805  -1.910  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.997   0.202  -1.958  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.566   0.415  -1.744  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.165   1.616   0.143  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.752  -1.167  -2.681  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.483  -2.431  -3.284  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.608  -0.699  -1.023  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.518   2.086   0.500  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.427  -0.317   2.460  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.407   1.381   1.967  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.193   1.110   2.446  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.429  -1.697   1.832  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.834   0.406   2.494  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.461   0.088   2.485  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   13   13
CONECT   12   32
CONECT   13   14   33
CONECT   14   15   18   18
CONECT   15   16   16   17
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

HMDB0029182
     RDKit          3D
4'-O-Methyl-(-)-epicatechin-5-O-sulphate
 40 42  0  0  0  0  0  0  0  0999 V2000
    6.2744    0.0049   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    0.0632    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    0.1836    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.2470   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    0.3660   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    0.4246    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.5533    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.3593   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.4466   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -0.8947   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.9858   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -1.4321   -3.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322   -0.6227   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -0.1833    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    0.2775    1.6503 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.3131   -0.5034    1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    1.9558    1.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -0.0921    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    0.3783    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    0.3004    1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.9059    2.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.3609    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.2407    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    0.1766    2.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   -0.9679   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800    0.0622   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    0.8049   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.2017   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.4151   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.6163    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -1.1674   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -2.4309   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084   -0.6986   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    2.0860    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.3171    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    1.3813    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    1.1096    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.6965    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    0.4058    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    0.0884    2.4845 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
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 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
 12 32  1  0
 13 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-5-O-sulfate	Generator
4'-O-Methyl-(-)-epicatechin-5-O-sulfuric acid	Generator
4'-O-Methyl-(-)-epicatechin-5-O-sulphuric acid	Generator
3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olic acid	HMDB
3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-sulphino-3,4-dihydro-2H-1-benzopyran-7-olate	HMDB
3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-sulphino-3,4-dihydro-2H-1-benzopyran-7-olic acid	HMDB
3,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinate	HMDB
3,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulphinate	HMDB
3,7-Dihydroxy-2-(3-hydroxy-4-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-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O

InChI Identifier

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

InChI Key

HRNHDBYAOGNRGL-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
7-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

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	1.57	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	34.16 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]+	181.733	31661259
DarkChem	[M-H]-	184.683	31661259
DeepCCS	[M+H]+	176.95	30932474
DeepCCS	[M-H]-	174.592	30932474
DeepCCS	[M-2H]-	208.0	30932474
DeepCCS	[M+Na]+	183.227	30932474
AllCCS	[M+H]+	182.1	32859911
AllCCS	[M+H-H2O]+	179.0	32859911
AllCCS	[M+NH4]+	185.1	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.32 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1166 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.75 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1400.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	338.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	326.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	513.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	672.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	288.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1002.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	439.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	373.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	166.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methyl-(-)-epicatechin-5-O-sulphate	COC1=CC=C(C=C1O)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O	4741.3	Standard polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate	COC1=CC=C(C=C1O)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O	3231.0	Standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate	COC1=CC=C(C=C1O)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O	3409.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #1	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)C=C1O[Si](C)(C)C	3331.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #2	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)C=C1O	3332.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #3	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)C=C1O	3392.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #4	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)C=C1O	3356.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)C=C1O[Si](C)(C)C	3283.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #2	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3237.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	3256.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #4	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)C=C1O	3222.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #5	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	3231.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #6	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)C=C1O	3296.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3182.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #2	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	3237.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3175.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #4	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	3169.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3156.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3463.1	Standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3641.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3666.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)C=C1O	3687.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #4	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	3656.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3837.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3798.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3789.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #4	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3810.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #5	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3783.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #6	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	3825.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3932.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3921.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(S(=O)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	3870.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #4	COC1=CC=C(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)C=C1O	3869.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TBDMS,isomer #1	COC1=CC=C(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)C=C1O[Si](C)(C)C(C)(C)C	3985.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TBDMS,isomer #1	COC1=CC=C(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)C=C1O[Si](C)(C)C(C)(C)C	4286.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-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 - 4'-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 - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Positive-QTOF	splash10-0udr-0709000000-4b598fe337ba049ef026	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Positive-QTOF	splash10-000i-0911000000-1f14e133ccd5db9ff360	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Positive-QTOF	splash10-0a4i-2900000000-0fe01b865791e89644fc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Negative-QTOF	splash10-0udi-0209000000-e73e3017f81fbc155a32	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Negative-QTOF	splash10-0fsi-1904000000-b5a134b89bacd787db62	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Negative-QTOF	splash10-03di-7900000000-7f8f3784e7accabea858	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Negative-QTOF	splash10-0udi-0039000000-56d8c8d651a9f94d54ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Negative-QTOF	splash10-0cdr-0293000000-a7dd0a64d28fa61b0c41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Negative-QTOF	splash10-08i0-6692000000-f8b120800aec6a1118f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Positive-QTOF	splash10-0udr-0039000000-e5d3470eb1d833630be9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Positive-QTOF	splash10-01p9-0593000000-ce747c28760c54e1b003	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Positive-QTOF	splash10-000i-3961000000-87030a505ca51d724d22	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Positive-QTOF	splash10-0udr-0039000000-466d02ded468ceed6648	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Positive-QTOF	splash10-01p9-0593000000-3d8ffc60b7ff5d10c5ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Positive-QTOF	splash10-00y0-5961000000-b570d60fd5114a81ddc7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Negative-QTOF	splash10-0udi-0039000000-78d716e88c23392d6043	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Negative-QTOF	splash10-0cdr-0393000000-36bb1d016778c6bfb703	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Negative-QTOF	splash10-03fr-4290000000-529695981130e7e652a0	2021-09-25	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

FDB031393

KNApSAcK ID

Not Available

Chemspider ID

74849513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834220

PDB ID

Not Available

ChEBI ID

175492

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-5-O-sulphate (HMDB0029182)

MOL for HMDB0029182 (4'-O-Methyl-(-)-epicatechin-5-O-sulphate)

3D MOL for HMDB0029182 (4'-O-Methyl-(-)-epicatechin-5-O-sulphate)

3D SDF for HMDB0029182 (4'-O-Methyl-(-)-epicatechin-5-O-sulphate)

3D-SDF for HMDB0029182 (4'-O-Methyl-(-)-epicatechin-5-O-sulphate)

PDB for HMDB0029182 (4'-O-Methyl-(-)-epicatechin-5-O-sulphate)

3D PDB for HMDB0029182 (4'-O-Methyl-(-)-epicatechin-5-O-sulphate)

SMILES for HMDB0029182 (4'-O-Methyl-(-)-epicatechin-5-O-sulphate)

INCHI for HMDB0029182 (4'-O-Methyl-(-)-epicatechin-5-O-sulphate)

Structure for HMDB0029182 (4'-O-Methyl-(-)-epicatechin-5-O-sulphate)

3D Structure for HMDB0029182 (4'-O-Methyl-(-)-epicatechin-5-O-sulphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra