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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-07 18:48:22 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240437

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Catechin 3-sulfate

Description

Catechin 3-sulfate, also known as catechin monosulphate, 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 a significant number of articles have been published on Catechin 3-sulfate.

Structure

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

  Mrv1652310071920482D          

 27 29  0  0  1  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    1.4289   -1.6500    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
    4.2868   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    5.7158   -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
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  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
    6.4302   -2.8875    0.0000 O   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
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  1  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 14 24  1  6  0  0  0
 25 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  2  0  0  0  0
 25 24  1  0  0  0  0
 14 26  1  1  0  0  0
 15 27  1  6  0  0  0
M  END

HMDB0240437
     RDKit          3D
Catechin 3-sulfate
 39 41  0  0  0  0  0  0  0  0999 V2000
    1.2596   -3.9018    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -3.3357    0.3019 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.1195   -4.3424    0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -3.1520   -1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -1.9214    1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.8730    0.3532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0744   -0.3181    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    1.0773    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.6537    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020    0.9392    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    2.9557    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    3.7085   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    5.0023   -0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    3.1174   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.8135   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.2129   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    0.2113    0.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6197   -0.2488    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.5367   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -0.9752   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -1.1320   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -1.5727   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -0.8483    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -1.0139    1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -0.4109    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -3.8527   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -1.2646   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -0.2932    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -0.9095    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    0.0061    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    3.3930    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    5.8172   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    3.6788   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    0.6277    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.4162   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -1.2066   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -1.6982   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.7998    2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -0.1910    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17  6  1  0
 25 18  1  0
 15  8  1  0
  4 26  1  0
  6 27  1  6
  7 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  1
 19 35  1  0
 20 36  1  0
 22 37  1  0
 24 38  1  0
 25 39  1  0
M  END

  Mrv1652310071920482D          

 27 29  0  0  1  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    1.4289   -1.6500    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
    4.2868   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    5.7158   -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
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  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
    6.4302   -2.8875    0.0000 O   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
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  1  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 14 24  1  6  0  0  0
 25 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  2  0  0  0  0
 25 24  1  0  0  0  0
 14 26  1  1  0  0  0
 15 27  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240437

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-14(24-25(20,21)22)15(23-13(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,14-19H,6H2,(H,20,21,22)/t14-,15+/m0/s1

> <INCHI_KEY>
FLSYXGAHKYHTCZ-LSDHHAIUSA-N

> <FORMULA>
C15H14O9S

> <MOLECULAR_WEIGHT>
370.33

> <EXACT_MASS>
370.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84590729658638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
1.8500927833333334

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.84573431409037

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.172244755933381

> <JCHEM_PKA_STRONGEST_BASIC>
-4.925129025311266

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
83.9915

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240437
     RDKit          3D
Catechin 3-sulfate
 39 41  0  0  0  0  0  0  0  0999 V2000
    1.2596   -3.9018    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -3.3357    0.3019 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.1195   -4.3424    0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -3.1520   -1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -1.9214    1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.8730    0.3532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0744   -0.3181    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    1.0773    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.6537    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020    0.9392    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    2.9557    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    3.7085   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    5.0023   -0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    3.1174   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.8135   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.2129   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    0.2113    0.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6197   -0.2488    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.5367   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -0.9752   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -1.1320   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -1.5727   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -0.8483    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -1.0139    1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -0.4109    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -3.8527   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -1.2646   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -0.2932    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -0.9095    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    0.0061    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    3.3930    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    5.8172   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    3.6788   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    0.6277    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.4162   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -1.2066   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -1.6982   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.7998    2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -0.1910    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17  6  1  0
 25 18  1  0
 15  8  1  0
  4 26  1  0
  6 27  1  6
  7 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  1
 19 35  1  0
 20 36  1  0
 22 37  1  0
 24 38  1  0
 25 39  1  0
M  END

HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   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  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.462   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.542   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       8.002   1.540   0.000  0.00  0.00           S+0
HETATM   26  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1   10                                                       
CONECT    3    7   12                                                       
CONECT    4    8   11                                                       
CONECT    5    8   13                                                       
CONECT    6    9   14                                                       
CONECT    7    1    3   15                                                  
CONECT    8    4    5   16                                                  
CONECT    9    6   11   13                                                  
CONECT   10    2   12   17                                                  
CONECT   11    4    9   18                                                  
CONECT   12    3   10   19                                                  
CONECT   13    5    9   23                                                  
CONECT   14    6   15   24   26                                             
CONECT   15    7   14   23   27                                             
CONECT   16    8                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   25                                                            
CONECT   21   25                                                            
CONECT   22   25                                                            
CONECT   23   13   15                                                       
CONECT   24   14   25                                                       
CONECT   25   20   21   22   24                                             
CONECT   26   14                                                            
CONECT   27   15                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0240437
HETATM    1  O1  UNL     1       1.260  -3.902   0.697  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.095  -3.336   0.302  1.00  0.00           S  
HETATM    3  O2  UNL     1      -1.119  -4.342   0.770  1.00  0.00           O  
HETATM    4  O3  UNL     1      -0.096  -3.152  -1.347  1.00  0.00           O  
HETATM    5  O4  UNL     1      -0.303  -1.921   1.136  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.775  -0.873   0.353  1.00  0.00           C  
HETATM    7  C2  UNL     1      -2.074  -0.318   0.857  1.00  0.00           C  
HETATM    8  C3  UNL     1      -2.312   1.077   0.409  1.00  0.00           C  
HETATM    9  C4  UNL     1      -3.526   1.654   0.701  1.00  0.00           C  
HETATM   10  O5  UNL     1      -4.502   0.939   1.399  1.00  0.00           O  
HETATM   11  C5  UNL     1      -3.812   2.956   0.311  1.00  0.00           C  
HETATM   12  C6  UNL     1      -2.888   3.708  -0.381  1.00  0.00           C  
HETATM   13  O6  UNL     1      -3.230   5.002  -0.744  1.00  0.00           O  
HETATM   14  C7  UNL     1      -1.675   3.117  -0.666  1.00  0.00           C  
HETATM   15  C8  UNL     1      -1.385   1.814  -0.276  1.00  0.00           C  
HETATM   16  O7  UNL     1      -0.166   1.213  -0.560  1.00  0.00           O  
HETATM   17  C9  UNL     1       0.259   0.211   0.375  1.00  0.00           C  
HETATM   18  C10 UNL     1       1.620  -0.249   0.081  1.00  0.00           C  
HETATM   19  C11 UNL     1       1.984  -0.537  -1.212  1.00  0.00           C  
HETATM   20  C12 UNL     1       3.274  -0.975  -1.505  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.217  -1.132  -0.513  1.00  0.00           C  
HETATM   22  O8  UNL     1       5.507  -1.573  -0.825  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.864  -0.848   0.774  1.00  0.00           C  
HETATM   24  O9  UNL     1       4.832  -1.014   1.759  1.00  0.00           O  
HETATM   25  C15 UNL     1       2.576  -0.411   1.064  1.00  0.00           C  
HETATM   26  H1  UNL     1      -0.600  -3.853  -1.826  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.899  -1.265  -0.681  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.064  -0.293   1.978  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.956  -0.910   0.484  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.322   0.006   1.690  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.774   3.393   0.549  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.065   5.817  -0.178  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.945   3.679  -1.199  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.271   0.628   1.417  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.251  -0.416  -1.994  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.580  -1.207  -2.516  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.218  -1.698  -0.129  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.556  -0.800   2.708  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.315  -0.191   2.091  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   26
CONECT    5    6
CONECT    6    7   17   27
CONECT    7    8   28   29
CONECT    8    9    9   15
CONECT    9   10   11
CONECT   10   30
CONECT   11   12   12   31
CONECT   12   13   14
CONECT   13   32
CONECT   14   15   15   33
CONECT   15   16
CONECT   16   17
CONECT   17   18   34
CONECT   18   19   19   25
CONECT   19   20   35
CONECT   20   21   21   36
CONECT   21   22   23
CONECT   22   37
CONECT   23   24   25   25
CONECT   24   38
CONECT   25   39
END

HMDB0240437
     RDKit          3D
Catechin 3-sulfate
 39 41  0  0  0  0  0  0  0  0999 V2000
    1.2596   -3.9018    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -3.3357    0.3019 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.1195   -4.3424    0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -3.1520   -1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -1.9214    1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.8730    0.3532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0744   -0.3181    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    1.0773    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.6537    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020    0.9392    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    2.9557    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    3.7085   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    5.0023   -0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    3.1174   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.8135   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.2129   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    0.2113    0.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6197   -0.2488    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.5367   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -0.9752   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -1.1320   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -1.5727   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -0.8483    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -1.0139    1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -0.4109    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -3.8527   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -1.2646   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -0.2932    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -0.9095    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    0.0061    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    3.3930    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    5.8172   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    3.6788   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    0.6277    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.4162   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -1.2066   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -1.6982   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.7998    2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -0.1910    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17  6  1  0
 25 18  1  0
 15  8  1  0
  4 26  1  0
  6 27  1  6
  7 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  1
 19 35  1  0
 20 36  1  0
 22 37  1  0
 24 38  1  0
 25 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Catechin 3-sulfuric acid	Generator
Catechin 3-sulphate	Generator
Catechin 3-sulphuric acid	Generator
[(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonate	HMDB
[(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulphonate	HMDB
[(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulphonic acid	HMDB
(+)-Catechin 3-O-sulfate	HMDB
(+)-Catechin 3-O-sulphate	HMDB
(+)-Catechin 3-sulfate	HMDB
(+)-Catechin 3-sulphate	HMDB
(+)-Catechin monosulfate	HMDB
(+)-Catechin monosulphate	HMDB
(+)-Catechin sulfate	HMDB
(+)-Catechin sulphate	HMDB
Catechin 3-O-sulfate	HMDB
Catechin 3-O-sulphate	HMDB
Catechin monosulfate	HMDB
Catechin monosulphate	HMDB
Catechin sulfate	HMDB
Catechin sulphate	HMDB
Catechin 3-sulfate	HMDB

Chemical Formula

C₁₅H₁₄O₉S

Average Molecular Weight

370.33

Monoisotopic Molecular Weight

370.035853205

IUPAC Name

[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid

Traditional Name

[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid

CAS Registry Number

2095326-82-0

SMILES

[H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)OS(O)(=O)=O

InChI Identifier

InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-14(24-25(20,21)22)15(23-13(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,14-19H,6H2,(H,20,21,22)/t14-,15+/m0/s1

InChI Key

FLSYXGAHKYHTCZ-LSDHHAIUSA-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

3-sulfated flavonoid
Catechin
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
1-benzopyran
Benzopyran
Chromane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240437)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.13	ALOGPS
logP	1.85	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.99 m³·mol⁻¹	ChemAxon
Polarizability	33.85 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]+	180.174	30932474
DeepCCS	[M-H]-	177.779	30932474
DeepCCS	[M-2H]-	211.024	30932474
DeepCCS	[M+Na]+	186.087	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Catechin 3-sulfate	[H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)OS(O)(=O)=O	6299.3	Standard polar	33892256
Catechin 3-sulfate	[H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)OS(O)(=O)=O	3115.9	Standard non polar	33892256
Catechin 3-sulfate	[H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)OS(O)(=O)=O	3625.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Catechin 3-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OS(=O)(=O)O)[C@@H](C1=CC=C(O)C(O)=C1)O2	3348.3	Semi standard non polar	33892256
Catechin 3-sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	3369.0	Semi standard non polar	33892256
Catechin 3-sulfate,1TMS,isomer #3	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O)=CC=C1O	3336.8	Semi standard non polar	33892256
Catechin 3-sulfate,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O)C=C1O	3357.0	Semi standard non polar	33892256
Catechin 3-sulfate,1TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1	3478.9	Semi standard non polar	33892256
Catechin 3-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3231.6	Semi standard non polar	33892256
Catechin 3-sulfate,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C)C=C1O	3355.1	Semi standard non polar	33892256
Catechin 3-sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OS(=O)(=O)O)C=C1O	3263.2	Semi standard non polar	33892256
Catechin 3-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OS(=O)(=O)O)=CC=C1O	3247.9	Semi standard non polar	33892256
Catechin 3-sulfate,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O2	3363.2	Semi standard non polar	33892256
Catechin 3-sulfate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3241.1	Semi standard non polar	33892256
Catechin 3-sulfate,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3227.6	Semi standard non polar	33892256
Catechin 3-sulfate,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	3356.1	Semi standard non polar	33892256
Catechin 3-sulfate,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O)C=C1O[Si](C)(C)C	3268.6	Semi standard non polar	33892256
Catechin 3-sulfate,2TMS,isomer #9	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C)=CC=C1O	3344.9	Semi standard non polar	33892256
Catechin 3-sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3208.6	Semi standard non polar	33892256
Catechin 3-sulfate,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3263.3	Semi standard non polar	33892256
Catechin 3-sulfate,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3200.5	Semi standard non polar	33892256
Catechin 3-sulfate,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3205.6	Semi standard non polar	33892256
Catechin 3-sulfate,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OS(=O)(=O)O)C=C1O[Si](C)(C)C	3179.9	Semi standard non polar	33892256
Catechin 3-sulfate,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C)C=C1O	3216.6	Semi standard non polar	33892256
Catechin 3-sulfate,3TMS,isomer #6	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C)=CC=C1O	3214.5	Semi standard non polar	33892256
Catechin 3-sulfate,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3175.0	Semi standard non polar	33892256
Catechin 3-sulfate,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3210.7	Semi standard non polar	33892256
Catechin 3-sulfate,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3207.8	Semi standard non polar	33892256
Catechin 3-sulfate,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3212.7	Semi standard non polar	33892256
Catechin 3-sulfate,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3246.6	Semi standard non polar	33892256
Catechin 3-sulfate,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3243.9	Semi standard non polar	33892256
Catechin 3-sulfate,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3203.4	Semi standard non polar	33892256
Catechin 3-sulfate,4TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3217.3	Semi standard non polar	33892256
Catechin 3-sulfate,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3259.8	Semi standard non polar	33892256
Catechin 3-sulfate,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3653.5	Standard non polar	33892256
Catechin 3-sulfate,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3743.3	Standard polar	33892256
Catechin 3-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OS(=O)(=O)O)[C@@H](C1=CC=C(O)C(O)=C1)O2	3671.3	Semi standard non polar	33892256
Catechin 3-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	3667.8	Semi standard non polar	33892256
Catechin 3-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O)=CC=C1O	3685.0	Semi standard non polar	33892256
Catechin 3-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O)C=C1O	3705.5	Semi standard non polar	33892256
Catechin 3-sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1	3745.8	Semi standard non polar	33892256
Catechin 3-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3748.9	Semi standard non polar	33892256
Catechin 3-sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O	3854.7	Semi standard non polar	33892256
Catechin 3-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2OS(=O)(=O)O)C=C1O	3788.8	Semi standard non polar	33892256
Catechin 3-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2OS(=O)(=O)O)=CC=C1O	3769.5	Semi standard non polar	33892256
Catechin 3-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O2	3835.5	Semi standard non polar	33892256
Catechin 3-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	3797.7	Semi standard non polar	33892256
Catechin 3-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3775.8	Semi standard non polar	33892256
Catechin 3-sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	3834.1	Semi standard non polar	33892256
Catechin 3-sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3794.2	Semi standard non polar	33892256
Catechin 3-sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3839.5	Semi standard non polar	33892256
Catechin 3-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4002.3	Semi standard non polar	33892256
Catechin 3-sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3964.8	Semi standard non polar	33892256
Catechin 3-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3980.7	Semi standard non polar	33892256
Catechin 3-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3921.1	Semi standard non polar	33892256
Catechin 3-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2OS(=O)(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3925.2	Semi standard non polar	33892256
Catechin 3-sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O	3958.3	Semi standard non polar	33892256
Catechin 3-sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3938.0	Semi standard non polar	33892256
Catechin 3-sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3942.2	Semi standard non polar	33892256
Catechin 3-sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	3979.8	Semi standard non polar	33892256
Catechin 3-sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3958.0	Semi standard non polar	33892256
Catechin 3-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4171.6	Semi standard non polar	33892256
Catechin 3-sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4180.9	Semi standard non polar	33892256
Catechin 3-sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4163.4	Semi standard non polar	33892256
Catechin 3-sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4121.6	Semi standard non polar	33892256
Catechin 3-sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4140.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 3-sulfate 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 - Catechin 3-sulfate 10V, Negative-QTOF	splash10-014i-0009000000-56419929b52f42d2fcb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3-sulfate 20V, Negative-QTOF	splash10-00kb-3039000000-e2bccd5ae8bee2ee795d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3-sulfate 40V, Negative-QTOF	splash10-0002-9543000000-7d2b3df3b26b0e395a99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3-sulfate 10V, Positive-QTOF	splash10-00di-0019000000-a1c8bdcfbc96e94e5b5d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3-sulfate 20V, Positive-QTOF	splash10-00di-0695000000-82a80eb23f92c1b30731	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 3-sulfate 40V, Positive-QTOF	splash10-01vx-1590000000-892a46bb29efb305ee7b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093587

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146026647

PDB ID

Not Available

ChEBI ID

149590

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 Catechin 3-sulfate (HMDB0240437)

MOL for HMDB0240437 (Catechin 3-sulfate)

3D MOL for HMDB0240437 (Catechin 3-sulfate)

3D SDF for HMDB0240437 (Catechin 3-sulfate)

3D-SDF for HMDB0240437 (Catechin 3-sulfate)

PDB for HMDB0240437 (Catechin 3-sulfate)

3D PDB for HMDB0240437 (Catechin 3-sulfate)

SMILES for HMDB0240437 (Catechin 3-sulfate)

INCHI for HMDB0240437 (Catechin 3-sulfate)

Structure for HMDB0240437 (Catechin 3-sulfate)

3D Structure for HMDB0240437 (Catechin 3-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra