Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-07 18:45:55 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240436

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Catechin 7-sulfate

Description

Catechin 7-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 small amount of articles have been published on Catechin 7-sulfate.

Structure

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


  Mrv1652310071920452D          

 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
    3.5724   -0.4125    0.0000 C   0  0  1  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   -1.2375    0.0000 C   0  0  2  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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  6  1  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  1  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 19  1  6  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  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
 13 26  1  1  0  0  0
 15 27  1  6  0  0  0
M  END

HMDB0240436
     RDKit          3D
Catechin 7-sulfate
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.7957    0.5628   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.9124   -1.1695 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.3143    1.3138   -2.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    2.2486   -0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -0.3723   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.6028   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -1.3943    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -1.6647    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -2.4703    2.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -1.0979    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -0.2817   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -0.0536   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.2286   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -0.6873   -0.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4790    0.0650   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.2922    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048    0.4687    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150    1.6532   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    2.4575   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    2.0377   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    3.2532   -1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    1.2858   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -1.5244    0.9527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1465   -2.8981    0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -1.2716    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    2.9962   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -1.8497    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -2.6630    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.5788   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -1.3515   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -1.2513    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    0.1406    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541    3.3321   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    3.5583   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    1.6076   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -1.3348    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -3.3957    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -1.9883    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -0.2556    2.2850 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 12  6  1  0
 22 15  1  0
 25 10  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 12 29  1  0
 14 30  1  6
 16 31  1  0
 17 32  1  0
 19 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  1
 24 37  1  0
 25 38  1  0
 25 39  1  0
M  END


  Mrv1652310071920452D          

 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
    3.5724   -0.4125    0.0000 C   0  0  1  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   -1.2375    0.0000 C   0  0  2  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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  6  1  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  1  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 19  1  6  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  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
 13 26  1  1  0  0  0
 15 27  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240436

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O9S/c16-10-2-1-7(3-12(10)18)15-13(19)6-9-11(17)4-8(5-14(9)23-15)24-25(20,21)22/h1-5,13,15-19H,6H2,(H,20,21,22)/t13-,15+/m0/s1

> <INCHI_KEY>
RTMISWLJQDWIPT-DZGCQCFKSA-N

> <FORMULA>
C15H14O9S

> <MOLECULAR_WEIGHT>
370.33

> <EXACT_MASS>
370.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.02484856775959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.7182672426801425

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.85985619423921

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.298846516272172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3038269512686957

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
83.9915

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240436
     RDKit          3D
Catechin 7-sulfate
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.7957    0.5628   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.9124   -1.1695 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.3143    1.3138   -2.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    2.2486   -0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -0.3723   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.6028   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -1.3943    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -1.6647    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -2.4703    2.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -1.0979    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -0.2817   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -0.0536   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.2286   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -0.6873   -0.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4790    0.0650   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.2922    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048    0.4687    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150    1.6532   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    2.4575   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    2.0377   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    3.2532   -1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    1.2858   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -1.5244    0.9527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1465   -2.8981    0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -1.2716    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    2.9962   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -1.8497    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -2.6630    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.5788   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -1.3515   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -1.2513    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    0.1406    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541    3.3321   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    3.5583   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    1.6076   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -1.3348    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -3.3957    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -1.9883    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -0.2556    2.2850 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 12  6  1  0
 22 15  1  0
 25 10  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 12 29  1  0
 14 30  1  6
 16 31  1  0
 17 32  1  0
 19 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  1
 24 37  1  0
 25 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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   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      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.540  -4.620   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       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       0.000  -4.620   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   14                                                       
CONECT    6    9   13                                                       
CONECT    7    1    3   15                                                  
CONECT    8    4    5   24                                                  
CONECT    9    6   11   14                                                  
CONECT   10    2   12   16                                                  
CONECT   11    4    9   17                                                  
CONECT   12    3   10   18                                                  
CONECT   13    6   15   19   26                                             
CONECT   14    5    9   23                                                  
CONECT   15    7   13   23   27                                             
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   25                                                            
CONECT   21   25                                                            
CONECT   22   25                                                            
CONECT   23   14   15                                                       
CONECT   24    8   25                                                       
CONECT   25   20   21   22   24                                             
CONECT   26   13                                                            
CONECT   27   15                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0240436
HETATM    1  O1  UNL     1       6.796   0.563  -0.222  1.00  0.00           O  
HETATM    2  S1  UNL     1       5.678   0.912  -1.170  1.00  0.00           S  
HETATM    3  O2  UNL     1       6.314   1.314  -2.470  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.883   2.249  -0.521  1.00  0.00           O  
HETATM    5  O4  UNL     1       4.614  -0.372  -1.416  1.00  0.00           O  
HETATM    6  C1  UNL     1       3.502  -0.603  -0.622  1.00  0.00           C  
HETATM    7  C2  UNL     1       3.593  -1.394   0.492  1.00  0.00           C  
HETATM    8  C3  UNL     1       2.523  -1.665   1.328  1.00  0.00           C  
HETATM    9  O5  UNL     1       2.671  -2.470   2.439  1.00  0.00           O  
HETATM   10  C4  UNL     1       1.307  -1.098   1.006  1.00  0.00           C  
HETATM   11  C5  UNL     1       1.174  -0.282  -0.128  1.00  0.00           C  
HETATM   12  C6  UNL     1       2.272  -0.054  -0.913  1.00  0.00           C  
HETATM   13  O6  UNL     1      -0.096   0.229  -0.350  1.00  0.00           O  
HETATM   14  C7  UNL     1      -1.199  -0.687  -0.266  1.00  0.00           C  
HETATM   15  C8  UNL     1      -2.479   0.065  -0.306  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.650  -0.292   0.289  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.805   0.469   0.231  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.815   1.653  -0.452  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.951   2.458  -0.541  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.645   2.038  -1.063  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.676   3.253  -1.758  1.00  0.00           O  
HETATM   22  C13 UNL     1      -2.503   1.286  -1.006  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.111  -1.524   0.953  1.00  0.00           C  
HETATM   24  O9  UNL     1      -1.146  -2.898   0.693  1.00  0.00           O  
HETATM   25  C15 UNL     1       0.109  -1.272   1.816  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.501   2.996  -0.441  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.535  -1.850   0.765  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.906  -2.663   3.040  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.167   0.579  -1.784  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.192  -1.352  -1.153  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.681  -1.251   0.832  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.705   0.141   0.720  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.954   3.332  -1.047  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.830   3.558  -2.216  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.597   1.608  -1.493  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.974  -1.335   1.657  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.588  -3.396   1.434  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.153  -1.988   2.628  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.099  -0.256   2.285  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   26
CONECT    5    6
CONECT    6    7    7   12
CONECT    7    8   27
CONECT    8    9   10   10
CONECT    9   28
CONECT   10   11   25
CONECT   11   12   12   13
CONECT   12   29
CONECT   13   14
CONECT   14   15   23   30
CONECT   15   16   16   22
CONECT   16   17   31
CONECT   17   18   18   32
CONECT   18   19   20
CONECT   19   33
CONECT   20   21   22   22
CONECT   21   34
CONECT   22   35
CONECT   23   24   25   36
CONECT   24   37
CONECT   25   38   39
END

HMDB0240436
     RDKit          3D
Catechin 7-sulfate
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.7957    0.5628   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.9124   -1.1695 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.3143    1.3138   -2.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    2.2486   -0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -0.3723   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.6028   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -1.3943    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -1.6647    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -2.4703    2.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -1.0979    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -0.2817   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -0.0536   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.2286   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -0.6873   -0.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4790    0.0650   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.2922    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048    0.4687    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150    1.6532   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    2.4575   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    2.0377   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    3.2532   -1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    1.2858   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -1.5244    0.9527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1465   -2.8981    0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -1.2716    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    2.9962   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -1.8497    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -2.6630    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.5788   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -1.3515   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -1.2513    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    0.1406    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541    3.3321   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    3.5583   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    1.6076   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -1.3348    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -3.3957    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -1.9883    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -0.2556    2.2850 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 12  6  1  0
 22 15  1  0
 25 10  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 12 29  1  0
 14 30  1  6
 16 31  1  0
 17 32  1  0
 19 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  1
 24 37  1  0
 25 38  1  0
 25 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₅H₁₄O₉S

Average Molecular Weight

370.33

Monoisotopic Molecular Weight

370.035853205

IUPAC Name

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

Traditional Name

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

CAS Registry Number

1123761-39-6

SMILES

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

InChI Identifier

InChI=1S/C15H14O9S/c16-10-2-1-7(3-12(10)18)15-13(19)6-9-11(17)4-8(5-14(9)23-15)24-25(20,21)22/h1-5,13,15-19H,6H2,(H,20,21,22)/t13-,15+/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	ALOGPS
logP	-0.72	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.3	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	34.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	185.306	30932474
DeepCCS	[M-H]-	182.171	30932474
DeepCCS	[M-2H]-	216.679	30932474
DeepCCS	[M+Na]+	192.844	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Catechin 7-sulfate	[H][C@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1	5687.7	Standard polar	33892256
Catechin 7-sulfate	[H][C@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1	3101.5	Standard non polar	33892256
Catechin 7-sulfate	[H][C@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1	3455.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Catechin 7-sulfate,1TMS,isomer #1	C[Si](C)(C)O[C@H]1CC2=C(O)C=C(OS(=O)(=O)O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1	3441.0	Semi standard non polar	33892256
Catechin 7-sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	3398.5	Semi standard non polar	33892256
Catechin 7-sulfate,1TMS,isomer #3	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O)=CC=C1O	3451.9	Semi standard non polar	33892256
Catechin 7-sulfate,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O)C=C1O	3450.7	Semi standard non polar	33892256
Catechin 7-sulfate,1TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	3501.3	Semi standard non polar	33892256
Catechin 7-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O2	3278.8	Semi standard non polar	33892256
Catechin 7-sulfate,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O	3385.2	Semi standard non polar	33892256
Catechin 7-sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3284.0	Semi standard non polar	33892256
Catechin 7-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O	3298.7	Semi standard non polar	33892256
Catechin 7-sulfate,2TMS,isomer #4	C[Si](C)(C)O[C@H]1CC2=C(O)C=C(OS(=O)(=O)O[Si](C)(C)C)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1	3380.8	Semi standard non polar	33892256
Catechin 7-sulfate,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	3330.4	Semi standard non polar	33892256
Catechin 7-sulfate,2TMS,isomer #6	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O	3314.4	Semi standard non polar	33892256
Catechin 7-sulfate,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	3341.7	Semi standard non polar	33892256
Catechin 7-sulfate,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3331.9	Semi standard non polar	33892256
Catechin 7-sulfate,2TMS,isomer #9	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)=CC=C1O	3366.1	Semi standard non polar	33892256
Catechin 7-sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3221.0	Semi standard non polar	33892256
Catechin 7-sulfate,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3287.8	Semi standard non polar	33892256
Catechin 7-sulfate,3TMS,isomer #2	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O	3224.6	Semi standard non polar	33892256
Catechin 7-sulfate,3TMS,isomer #3	C[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O2	3254.8	Semi standard non polar	33892256
Catechin 7-sulfate,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3238.1	Semi standard non polar	33892256
Catechin 7-sulfate,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3232.6	Semi standard non polar	33892256
Catechin 7-sulfate,3TMS,isomer #6	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O	3238.1	Semi standard non polar	33892256
Catechin 7-sulfate,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3273.9	Semi standard non polar	33892256
Catechin 7-sulfate,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	3298.0	Semi standard non polar	33892256
Catechin 7-sulfate,3TMS,isomer #9	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O	3290.5	Semi standard non polar	33892256
Catechin 7-sulfate,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3253.3	Semi standard non polar	33892256
Catechin 7-sulfate,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3263.5	Semi standard non polar	33892256
Catechin 7-sulfate,4TMS,isomer #3	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O	3271.4	Semi standard non polar	33892256
Catechin 7-sulfate,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3233.8	Semi standard non polar	33892256
Catechin 7-sulfate,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3279.9	Semi standard non polar	33892256
Catechin 7-sulfate,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3284.6	Semi standard non polar	33892256
Catechin 7-sulfate,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3402.6	Standard non polar	33892256
Catechin 7-sulfate,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3750.4	Standard polar	33892256
Catechin 7-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(OS(=O)(=O)O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1	3708.7	Semi standard non polar	33892256
Catechin 7-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	3721.1	Semi standard non polar	33892256
Catechin 7-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O)=CC=C1O	3754.1	Semi standard non polar	33892256
Catechin 7-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O)C=C1O	3765.7	Semi standard non polar	33892256
Catechin 7-sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	3774.0	Semi standard non polar	33892256
Catechin 7-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O2	3818.8	Semi standard non polar	33892256
Catechin 7-sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O	3934.6	Semi standard non polar	33892256
Catechin 7-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3842.6	Semi standard non polar	33892256
Catechin 7-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3831.7	Semi standard non polar	33892256
Catechin 7-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1	3879.8	Semi standard non polar	33892256
Catechin 7-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	3931.9	Semi standard non polar	33892256
Catechin 7-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC=C1O	3895.1	Semi standard non polar	33892256
Catechin 7-sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	3868.9	Semi standard non polar	33892256
Catechin 7-sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3884.3	Semi standard non polar	33892256
Catechin 7-sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)=CC=C1O	3894.4	Semi standard non polar	33892256
Catechin 7-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4031.6	Semi standard non polar	33892256
Catechin 7-sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4028.6	Semi standard non polar	33892256
Catechin 7-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4017.8	Semi standard non polar	33892256
Catechin 7-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O2	3920.5	Semi standard non polar	33892256
Catechin 7-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3966.9	Semi standard non polar	33892256
Catechin 7-sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3993.7	Semi standard non polar	33892256
Catechin 7-sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3970.5	Semi standard non polar	33892256
Catechin 7-sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4039.7	Semi standard non polar	33892256
Catechin 7-sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4058.7	Semi standard non polar	33892256
Catechin 7-sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC=C1O	4019.2	Semi standard non polar	33892256
Catechin 7-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4195.6	Semi standard non polar	33892256
Catechin 7-sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4172.9	Semi standard non polar	33892256
Catechin 7-sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4155.2	Semi standard non polar	33892256
Catechin 7-sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4137.4	Semi standard non polar	33892256
Catechin 7-sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4171.2	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 7-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Catechin 7-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 7-sulfate 10V, Negative-QTOF	splash10-014i-0009000000-81b641e20b7b45d81075	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-sulfate 20V, Negative-QTOF	splash10-0gb9-0059000000-9220bb87f7a1c90448f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-sulfate 40V, Negative-QTOF	splash10-008j-7982000000-efd85065bb3fa4d7edbc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-sulfate 10V, Positive-QTOF	splash10-00di-0039000000-7ea97bad6c5372039924	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-sulfate 20V, Positive-QTOF	splash10-00rl-0891000000-caef2dac36a752569ffc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-sulfate 40V, Positive-QTOF	splash10-00di-2931000000-f920a4c87b16b774a83d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB093586

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

Not Available

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 Catechin 7-sulfate (HMDB0240436)

MOL for HMDB0240436 (Catechin 7-sulfate)

3D MOL for HMDB0240436 (Catechin 7-sulfate)

3D SDF for HMDB0240436 (Catechin 7-sulfate)

3D-SDF for HMDB0240436 (Catechin 7-sulfate)

PDB for HMDB0240436 (Catechin 7-sulfate)

3D PDB for HMDB0240436 (Catechin 7-sulfate)

SMILES for HMDB0240436 (Catechin 7-sulfate)

INCHI for HMDB0240436 (Catechin 7-sulfate)

Structure for HMDB0240436 (Catechin 7-sulfate)

3D Structure for HMDB0240436 (Catechin 7-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra