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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-08 18:08:25 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240470

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4'-Methylepicatechin 7-sulfate

Description

4'-Methylepicatechin 7-sulfate 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 4'-Methylepicatechin 7-sulfate.

Structure

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

  Mrv1652310081920082D          

 28 30  0  0  1  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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  2  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
    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
    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
    6.4302   -2.8875    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
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  2  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  1  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 19  1  1  0  0  0
 23  1  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 13 27  1  6  0  0  0
 16 28  1  6  0  0  0
M  END

HMDB0240470
     RDKit          3D
4'-Methylepicatechin 7-sulfate
 42 44  0  0  0  0  0  0  0  0999 V2000
    6.6203    1.3341    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749    1.4161    1.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    0.8155    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    0.1661    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -0.4215   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.3646    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -0.9859    0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3692   -0.0499    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.2044   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.6577   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    0.5998   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050    1.4561   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    1.1758    0.8514 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.4095    1.2744    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -0.1484    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860    2.4307    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -0.3782   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -1.2717   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -2.2360   -2.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -1.1904   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -2.0886   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -1.2815   -1.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5896   -0.0679   -2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    0.3015    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.8913    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    1.5488    3.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    0.2456    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892    1.8402    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    1.7661   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    0.1075   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -0.9148   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.9580    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    1.4290    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2362    2.7883   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -0.4775   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -2.8827   -3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -2.4913   -2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -2.8837   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -1.9335   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    0.0604   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    0.3410    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    1.5842    3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  7  1  0
 20  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  1
 10 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  6
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END

  Mrv1652310081920082D          

 28 30  0  0  1  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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  2  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
    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
    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
    6.4302   -2.8875    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
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  2  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  1  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 19  1  1  0  0  0
 23  1  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 13 27  1  6  0  0  0
 16 28  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240470

> <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(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O9S/c1-23-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(6-15(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1

> <INCHI_KEY>
NCEYJABYRYYGNC-CZUORRHYSA-N

> <FORMULA>
C16H16O9S

> <MOLECULAR_WEIGHT>
384.36

> <EXACT_MASS>
384.051503269

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15612306327577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.5744568264190506

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.034278292521856

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.301164163197444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.304320392805675

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
88.4738

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.43e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240470
     RDKit          3D
4'-Methylepicatechin 7-sulfate
 42 44  0  0  0  0  0  0  0  0999 V2000
    6.6203    1.3341    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749    1.4161    1.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    0.8155    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    0.1661    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -0.4215   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.3646    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -0.9859    0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3692   -0.0499    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.2044   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.6577   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    0.5998   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050    1.4561   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    1.1758    0.8514 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.4095    1.2744    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -0.1484    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860    2.4307    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -0.3782   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -1.2717   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -2.2360   -2.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -1.1904   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -2.0886   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -1.2815   -1.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5896   -0.0679   -2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    0.3015    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.8913    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    1.5488    3.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    0.2456    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892    1.8402    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    1.7661   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    0.1075   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -0.9148   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.9580    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    1.4290    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2362    2.7883   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -0.4775   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -2.8827   -3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -2.4913   -2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -2.8837   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -1.9335   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    0.0604   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    0.3410    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    1.5842    3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  7  1  0
 20  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  1
 10 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  6
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   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      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+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      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       0.000  -4.620   0.000  0.00  0.00           S+0
HETATM   27  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2    3    8                                                       
CONECT    3    2   14                                                       
CONECT    4    8   12                                                       
CONECT    5    9   11                                                       
CONECT    6    9   15                                                       
CONECT    7   10   13                                                       
CONECT    8    2    4   16                                                  
CONECT    9    5    6   25                                                  
CONECT   10    7   11   15                                                  
CONECT   11    5   10   17                                                  
CONECT   12    4   14   18                                                  
CONECT   13    7   16   19   27                                             
CONECT   14    3   12   23                                                  
CONECT   15    6   10   24                                                  
CONECT   16    8   13   24   28                                             
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   26                                                            
CONECT   21   26                                                            
CONECT   22   26                                                            
CONECT   23    1   14                                                       
CONECT   24   15   16                                                       
CONECT   25    9   26                                                       
CONECT   26   20   21   22   25                                             
CONECT   27   13                                                            
CONECT   28   16                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0240470
HETATM    1  C1  UNL     1       6.620   1.334   0.978  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.475   1.416   1.798  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.301   0.816   1.332  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.248   0.166   0.123  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.055  -0.421  -0.307  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.921  -0.365   0.459  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.663  -0.986   0.000  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.369  -0.050   0.239  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.579  -0.204  -0.416  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.621   0.658  -0.089  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.866   0.600  -0.672  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.905   1.456  -0.350  1.00  0.00           O  
HETATM   13  S1  UNL     1      -6.042   1.176   0.851  1.00  0.00           S  
HETATM   14  O4  UNL     1      -5.409   1.274   2.220  1.00  0.00           O  
HETATM   15  O5  UNL     1      -6.735  -0.148   0.702  1.00  0.00           O  
HETATM   16  O6  UNL     1      -7.186   2.431   0.770  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.044  -0.378  -1.623  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.021  -1.272  -1.986  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.245  -2.236  -2.942  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.779  -1.190  -1.384  1.00  0.00           C  
HETATM   21  C13 UNL     1      -0.653  -2.089  -1.712  1.00  0.00           C  
HETATM   22  C14 UNL     1       0.639  -1.281  -1.478  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.590  -0.068  -2.153  1.00  0.00           O  
HETATM   24  C15 UNL     1       2.017   0.302   1.675  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.176   0.891   2.129  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.228   1.549   3.354  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.786   0.246   0.774  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.489   1.840   1.394  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.356   1.766  -0.028  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.134   0.108  -0.503  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.104  -0.915  -1.280  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.462  -1.958   0.509  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.459   1.429   0.670  1.00  0.00           H  
HETATM   34  H8  UNL     1      -7.236   2.788  -0.155  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.005  -0.478  -2.122  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.530  -2.883  -3.206  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.657  -2.491  -2.732  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.636  -2.884  -0.923  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.472  -1.933  -1.817  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.260   0.060  -2.640  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.116   0.341   2.273  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.385   1.584   3.911  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   24
CONECT    7    8   22   32
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   33
CONECT   11   12   17   17
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   34
CONECT   17   18   35
CONECT   18   19   20   20
CONECT   19   36
CONECT   20   21
CONECT   21   22   37   38
CONECT   22   23   39
CONECT   23   40
CONECT   24   25   25   41
CONECT   25   26
CONECT   26   42
END

HMDB0240470
     RDKit          3D
4'-Methylepicatechin 7-sulfate
 42 44  0  0  0  0  0  0  0  0999 V2000
    6.6203    1.3341    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749    1.4161    1.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    0.8155    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    0.1661    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -0.4215   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.3646    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -0.9859    0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3692   -0.0499    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.2044   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.6577   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    0.5998   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050    1.4561   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    1.1758    0.8514 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.4095    1.2744    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -0.1484    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860    2.4307    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -0.3782   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -1.2717   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -2.2360   -2.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -1.1904   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -2.0886   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -1.2815   -1.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5896   -0.0679   -2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    0.3015    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.8913    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    1.5488    3.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    0.2456    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892    1.8402    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    1.7661   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    0.1075   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -0.9148   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.9580    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    1.4290    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2362    2.7883   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -0.4775   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -2.8827   -3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -2.4913   -2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -2.8837   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -1.9335   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    0.0604   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    0.3410    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    1.5842    3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  7  1  0
 20  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  1
 10 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  6
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4'-Methylepicatechin 7-sulfuric acid	Generator
4'-Methylepicatechin 7-sulphate	Generator
4'-Methylepicatechin 7-sulphuric acid	Generator

Chemical Formula

C₁₆H₁₆O₉S

Average Molecular Weight

384.36

Monoisotopic Molecular Weight

384.051503269

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H16O9S/c1-23-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(6-15(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1

InChI Key

NCEYJABYRYYGNC-CZUORRHYSA-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
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
Methoxyphenol
Benzopyran
1-benzopyran
Chromane
Arylsulfate
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240470)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240470)

Tea

Tea products (HMDB: HMDB0240470)

Nut

Nuts (HMDB: HMDB0240470)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240470)

Fruit

Berries (HMDB: HMDB0240470)

Pome

Apple (HMDB: HMDB0240470)

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	0.11	ALOGPS
logP	-0.57	ChemAxon
logS	-2.6	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	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.47 m³·mol⁻¹	ChemAxon
Polarizability	36.16 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]+	187.137	30932474
DeepCCS	[M-H]-	184.126	30932474
DeepCCS	[M-2H]-	218.433	30932474
DeepCCS	[M+Na]+	194.634	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Methylepicatechin 7-sulfate	[H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1	5661.5	Standard polar	33892256
4'-Methylepicatechin 7-sulfate	[H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1	3123.1	Standard non polar	33892256
4'-Methylepicatechin 7-sulfate	[H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1	3467.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Methylepicatechin 7-sulfate,1TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3360.0	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,1TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O	3421.8	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,1TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3400.8	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,1TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O	3447.5	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TMS,isomer #1	COC1=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	3211.0	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TMS,isomer #2	COC1=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	3228.9	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TMS,isomer #3	COC1=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	3231.2	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TMS,isomer #4	COC1=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	3279.8	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TMS,isomer #5	COC1=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	3301.8	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TMS,isomer #6	COC1=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	3294.1	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,3TMS,isomer #1	COC1=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	3205.9	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,3TMS,isomer #2	COC1=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	3216.4	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,3TMS,isomer #3	COC1=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	3186.9	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,3TMS,isomer #4	COC1=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	3249.8	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,4TMS,isomer #1	COC1=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	3233.6	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,4TMS,isomer #1	COC1=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	3369.9	Standard non polar	33892256
4'-Methylepicatechin 7-sulfate,4TMS,isomer #1	COC1=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	3944.5	Standard polar	33892256
4'-Methylepicatechin 7-sulfate,1TBDMS,isomer #1	COC1=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	3644.7	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,1TBDMS,isomer #2	COC1=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	3702.3	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,1TBDMS,isomer #3	COC1=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	3692.2	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,1TBDMS,isomer #4	COC1=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	3709.1	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TBDMS,isomer #1	COC1=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	3791.5	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TBDMS,isomer #2	COC1=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	3765.0	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TBDMS,isomer #3	COC1=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	3764.2	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TBDMS,isomer #4	COC1=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	3851.1	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TBDMS,isomer #5	COC1=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	3841.1	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,2TBDMS,isomer #6	COC1=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	3823.3	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,3TBDMS,isomer #1	COC1=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	3980.6	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,3TBDMS,isomer #2	COC1=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	3937.4	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,3TBDMS,isomer #3	COC1=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	3913.0	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,3TBDMS,isomer #4	COC1=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	3970.5	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,4TBDMS,isomer #1	COC1=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[Si](C)(C)C(C)(C)C	4102.9	Semi standard non polar	33892256
4'-Methylepicatechin 7-sulfate,4TBDMS,isomer #1	COC1=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[Si](C)(C)C(C)(C)C	4315.6	Standard non polar	33892256
4'-Methylepicatechin 7-sulfate,4TBDMS,isomer #1	COC1=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[Si](C)(C)C(C)(C)C	4110.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Methylepicatechin 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 - 4'-Methylepicatechin 7-sulfate 10V, Positive-QTOF	splash10-00kr-0049000000-9a52e889a643479dc121	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 7-sulfate 20V, Positive-QTOF	splash10-014r-0595000000-9a84f7605b7ac55cd1c4	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 7-sulfate 40V, Positive-QTOF	splash10-0uk9-2950000000-ed7a364ef12bbe720b23	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 7-sulfate 10V, Negative-QTOF	splash10-001i-0019000000-ce2ab3af399e11d33502	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 7-sulfate 20V, Negative-QTOF	splash10-014r-0879000000-b74e6a5754b77ad9e1e0	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 7-sulfate 40V, Negative-QTOF	splash10-0079-2951000000-6a1c53913f37db47486a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 7-sulfate 10V, Positive-QTOF	splash10-000i-0019000000-c1158a8f3786d6d8b244	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 7-sulfate 20V, Positive-QTOF	splash10-052r-0935000000-4584a660a38cf6072a34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 7-sulfate 40V, Positive-QTOF	splash10-000i-1931000000-2ee0904e92961276f01c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 7-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-3f127989273b70ba76d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 7-sulfate 20V, Negative-QTOF	splash10-014i-0249000000-5ff0af8d330af26f8b69	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 7-sulfate 40V, Negative-QTOF	splash10-001a-4891000000-a786f667d1ce21488b7d	2021-09-23	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

FDB093649

KNApSAcK ID

Not Available

Chemspider ID

32700038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71579292

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 4'-Methylepicatechin 7-sulfate (HMDB0240470)

MOL for HMDB0240470 (4'-Methylepicatechin 7-sulfate)

3D MOL for HMDB0240470 (4'-Methylepicatechin 7-sulfate)

3D SDF for HMDB0240470 (4'-Methylepicatechin 7-sulfate)

3D-SDF for HMDB0240470 (4'-Methylepicatechin 7-sulfate)

PDB for HMDB0240470 (4'-Methylepicatechin 7-sulfate)

3D PDB for HMDB0240470 (4'-Methylepicatechin 7-sulfate)

SMILES for HMDB0240470 (4'-Methylepicatechin 7-sulfate)

INCHI for HMDB0240470 (4'-Methylepicatechin 7-sulfate)

Structure for HMDB0240470 (4'-Methylepicatechin 7-sulfate)

3D Structure for HMDB0240470 (4'-Methylepicatechin 7-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra