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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-08 14:58:53 UTC

Update Date

2021-09-14 14:57:21 UTC

HMDB ID

HMDB0029177

Secondary Accession Numbers

HMDB29177

Metabolite Identification

Common Name

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

Description

3'-O-Methyl-(-)-epicatechin-7-O-sulphate belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Based on a literature review very few articles have been published on 3'-O-Methyl-(-)-epicatechin-7-O-sulphate.

Structure

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


  Mrv1652308071918032D          

 25 27  0  0  0  0            999 V2000
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
   -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
   -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
    1.4289    0.8250    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
    2.1434   -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
    2.8579   -2.4750    0.0000 S   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
  5 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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
  8  3  1  0  0  0  0
 15 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 22  1  0  0  0  0
M  END

HMDB0029177
     RDKit          3D
3'-O-Methyl-(-)-epicatechin-7-O-sulphate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.3137    2.3139   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    1.6864   -0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    0.6938    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    0.3161    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -0.6658    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -1.0853    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    0.0265    0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.0906    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.5118    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    0.3617    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    0.9371    0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    2.5036    0.2924 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.4737    2.3776   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    3.3754    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -0.4248   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -1.0402   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.8333   -2.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -0.8684   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -1.4924   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.0858   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -2.6492   -0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   -1.2774    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -0.9219    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    0.0638    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337    0.4402    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.0013   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    1.5282   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    2.8810   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.8022   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.6058    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    1.1173    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    4.2912   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -0.5830   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.9520   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -2.3401   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -0.7943   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -2.9496    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.2788   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -2.0578    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042   -1.3976    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722    1.1650    0.4326 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 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
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  1  0
 18  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  9 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
 23 40  1  0
 25 41  1  0
M  END


  Mrv1652308071918032D          

 25 27  0  0  0  0            999 V2000
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
   -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
   -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
    1.4289    0.8250    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
    2.1434   -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
    2.8579   -2.4750    0.0000 S   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
  5 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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
  8  3  1  0  0  0  0
 15 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029177

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O8S/c1-22-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(24-25(20)21)6-14(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)

> <INCHI_KEY>
HWSSTYCNIRKMBH-UHFFFAOYSA-N

> <FORMULA>
C16H16O8S

> <MOLECULAR_WEIGHT>
368.36

> <EXACT_MASS>
368.056588649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9714738084719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.280523116333333

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.159764413871793

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0000000682541685

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2988983466778476

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
87.0309

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029177
     RDKit          3D
3'-O-Methyl-(-)-epicatechin-7-O-sulphate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.3137    2.3139   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    1.6864   -0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    0.6938    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    0.3161    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -0.6658    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -1.0853    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    0.0265    0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.0906    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.5118    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    0.3617    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    0.9371    0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    2.5036    0.2924 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.4737    2.3776   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    3.3754    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -0.4248   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -1.0402   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.8333   -2.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -0.8684   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -1.4924   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.0858   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -2.6492   -0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   -1.2774    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -0.9219    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    0.0638    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337    0.4402    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.0013   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    1.5282   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    2.8810   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.8022   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.6058    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    1.1173    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    4.2912   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -0.5830   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.9520   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -2.3401   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -0.7943   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -2.9496    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.2788   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -2.0578    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042   -1.3976    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722    1.1650    0.4326 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 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
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  1  0
 18  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  9 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
 23 40  1  0
 25 41  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      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668  -5.390   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  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -5.390   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9    3                                                  
CONECT    9    8                                                            
CONECT   10    5   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   10                                                  
CONECT   16   15                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22                                                            
CONECT   24   20   12                                                       
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0029177
HETATM    1  C1  UNL     1      -3.314   2.314  -1.601  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.220   1.686  -0.704  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.734   0.694   0.135  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.387   0.316   0.104  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.883  -0.666   0.927  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.457  -1.085   0.913  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.422   0.026   0.884  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.711  -0.091   0.365  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.803   0.512   0.917  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.055   0.362   0.362  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.195   0.937   0.863  1.00  0.00           O  
HETATM   12  S1  UNL     1       5.635   2.504   0.292  1.00  0.00           S  
HETATM   13  O4  UNL     1       6.474   2.378  -0.973  1.00  0.00           O  
HETATM   14  O5  UNL     1       4.201   3.375   0.009  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.171  -0.425  -0.780  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.084  -1.040  -1.351  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.148  -1.833  -2.488  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.844  -0.868  -0.769  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.614  -1.492  -1.314  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.168  -2.086  -0.167  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.361  -2.649  -0.615  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.769  -1.277   1.801  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.102  -0.922   1.850  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.586   0.064   1.017  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.934   0.440   1.050  1.00  0.00           O  
HETATM   26  H1  UNL     1      -2.640   3.001  -1.066  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.749   1.528  -2.183  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.873   2.881  -2.397  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.713   0.802  -0.582  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.240  -1.606   1.892  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.705   1.117   1.798  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.432   4.291  -0.297  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.136  -0.583  -1.267  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.068  -1.952  -2.908  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.936  -2.340  -1.959  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.012  -0.794  -1.931  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.450  -2.950   0.211  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.519  -2.279  -1.530  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.374  -2.058   2.457  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.804  -1.398   2.535  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.272   1.165   0.433  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6   22   22
CONECT    6    7   20   30
CONECT    7    8
CONECT    8    9    9   18
CONECT    9   10   31
CONECT   10   11   15   15
CONECT   11   12
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   39
CONECT   23   24   24   40
CONECT   24   25
CONECT   25   41
END

HMDB0029177
     RDKit          3D
3'-O-Methyl-(-)-epicatechin-7-O-sulphate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.3137    2.3139   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    1.6864   -0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    0.6938    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    0.3161    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -0.6658    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -1.0853    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    0.0265    0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.0906    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.5118    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    0.3617    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    0.9371    0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    2.5036    0.2924 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.4737    2.3776   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    3.3754    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -0.4248   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -1.0402   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.8333   -2.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -0.8684   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -1.4924   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.0858   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -2.6492   -0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   -1.2774    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -0.9219    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    0.0638    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337    0.4402    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    3.0013   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    1.5282   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    2.8810   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.8022   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.6058    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    1.1173    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    4.2912   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -0.5830   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.9520   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -2.3401   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -0.7943   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -2.9496    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.2788   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -2.0578    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042   -1.3976    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722    1.1650    0.4326 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 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
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  1  0
 18  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  9 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
 23 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-O-Methyl-(-)-epicatechin-7-O-sulfate	Generator
3'-O-Methyl-(-)-epicatechin-7-O-sulfuric acid	Generator
3'-O-Methyl-(-)-epicatechin-7-O-sulphuric acid	Generator
[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfinate	HMDB
[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulphinate	HMDB
[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulphinic acid	HMDB

Chemical Formula

C₁₆H₁₆O₈S

Average Molecular Weight

368.36

Monoisotopic Molecular Weight

368.056588649

IUPAC Name

[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfinic acid

Traditional Name

[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H16O8S/c1-22-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(24-25(20)21)6-14(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)

InChI Key

HWSSTYCNIRKMBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0029177)

Excreta

Biofluid or Excreta

Urine (PMID: 20853910)

Source

Endogenous

Endogenous (HMDB: HMDB0029177)

Plant

Plant (HMDB: HMDB0029177)

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	3.34 g/L	ALOGPS
logP	1.68	ALOGPS
logP	1.28	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.03 m³·mol⁻¹	ChemAxon
Polarizability	34.97 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
DeepCCS	[M+H]+	180.452	30932474
DeepCCS	[M-H]-	178.094	30932474
DeepCCS	[M-2H]-	211.533	30932474
DeepCCS	[M+Na]+	186.761	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	181.9	32859911
AllCCS	[M+Na-2H]-	181.8	32859911
AllCCS	[M+HCOO]-	181.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methyl-(-)-epicatechin-7-O-sulphate	COC1=CC(=CC=C1O)C1OC2=C(CC1O)C(O)=CC(OS(O)=O)=C2	4796.6	Standard polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate	COC1=CC(=CC=C1O)C1OC2=C(CC1O)C(O)=CC(OS(O)=O)=C2	3318.6	Standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate	COC1=CC(=CC=C1O)C1OC2=C(CC1O)C(O)=CC(OS(O)=O)=C2	3431.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #1	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O)=C3CC2O)=CC=C1O[Si](C)(C)C	3432.6	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #2	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O	3400.6	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #3	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O	3422.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TMS,isomer #4	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C)=CC(O)=C3CC2O)=CC=C1O	3437.3	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #1	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C	3340.3	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #2	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3303.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #3	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C)=CC(O)=C3CC2O)=CC=C1O[Si](C)(C)C	3360.6	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #4	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	3274.4	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #5	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O	3305.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TMS,isomer #6	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O	3341.9	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #1	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3240.4	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #2	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C	3323.6	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #3	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3270.2	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TMS,isomer #4	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	3253.7	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,4TMS,isomer #1	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3258.9	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,4TMS,isomer #1	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3535.7	Standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #1	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3734.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #2	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3721.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #3	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	3698.5	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,1TBDMS,isomer #4	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)=CC=C1O	3713.6	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #1	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3890.9	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #2	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3867.2	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #3	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	3898.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #4	COC1=CC(C2OC3=CC(OS(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3858.9	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #5	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3850.2	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,2TBDMS,isomer #6	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	3859.6	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #1	COC1=CC(C2OC3=CC(OS(=O)O)=CC(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	4002.7	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #2	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C	4024.1	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #3	COC1=CC(C2OC3=CC(OS(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3989.7	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,3TBDMS,isomer #4	COC1=CC(C2OC3=CC(OS(=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)=CC=C1O	3961.0	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,4TBDMS,isomer #1	COC1=CC(C2OC3=CC(OS(=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)=CC=C1O[Si](C)(C)C(C)(C)C	4111.9	Semi standard non polar	33892256
3'-O-Methyl-(-)-epicatechin-7-O-sulphate,4TBDMS,isomer #1	COC1=CC(C2OC3=CC(OS(=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)=CC=C1O[Si](C)(C)C(C)(C)C	4360.9	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-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 - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 10V, Positive-QTOF	splash10-0gb9-0349000000-af1f7bf66bafe44a5be2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 20V, Positive-QTOF	splash10-0udi-0975000000-1a12dd8d1ca4df0f7eb0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 40V, Positive-QTOF	splash10-0ab9-1900000000-afb6704e5dfa19f3fbb5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 10V, Negative-QTOF	splash10-014i-0019000000-48291bb45125ba1e6146	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 20V, Negative-QTOF	splash10-0uy0-0978000000-5de5f6f0c69e73d8698c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 40V, Negative-QTOF	splash10-0079-1920000000-30cf9d2a606ec03f9658	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 10V, Positive-QTOF	splash10-014i-0019000000-b855556aca10d8753efd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 20V, Positive-QTOF	splash10-0uxr-0359000000-7b36623a3e5363716547	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 40V, Positive-QTOF	splash10-0079-2792000000-17fe2fd31d1fc9d85921	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 10V, Negative-QTOF	splash10-014i-0009000000-47220576505672c84822	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 20V, Negative-QTOF	splash10-00lr-7359000000-bdc4bbff281d8fdd852b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-7-O-sulphate 40V, Negative-QTOF	splash10-00lr-9447000000-8f15fc9b6d9be2d01ef9	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	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

FDB031390

KNApSAcK ID

Not Available

Chemspider ID

74849512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134159847

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3'-O-Methyl-(-)-epicatechin-7-O-sulphate (HMDB0029177)

MOL for HMDB0029177 (3'-O-Methyl-(-)-epicatechin-7-O-sulphate)

3D MOL for HMDB0029177 (3'-O-Methyl-(-)-epicatechin-7-O-sulphate)

3D SDF for HMDB0029177 (3'-O-Methyl-(-)-epicatechin-7-O-sulphate)

3D-SDF for HMDB0029177 (3'-O-Methyl-(-)-epicatechin-7-O-sulphate)

PDB for HMDB0029177 (3'-O-Methyl-(-)-epicatechin-7-O-sulphate)

3D PDB for HMDB0029177 (3'-O-Methyl-(-)-epicatechin-7-O-sulphate)

SMILES for HMDB0029177 (3'-O-Methyl-(-)-epicatechin-7-O-sulphate)

INCHI for HMDB0029177 (3'-O-Methyl-(-)-epicatechin-7-O-sulphate)

Structure for HMDB0029177 (3'-O-Methyl-(-)-epicatechin-7-O-sulphate)

3D Structure for HMDB0029177 (3'-O-Methyl-(-)-epicatechin-7-O-sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra