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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-08 15:59:40 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240468

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4'-Methylepicatechin 5-sulfate

Description

4'-Methylepicatechin 5-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 5-sulfate.

Structure

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


  Mrv1652310081917592D          

 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
    1.4289   -1.6500    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
    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   -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
    1.4289    0.0000    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
    0.0000   -1.6500    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    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  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 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  1  0  0  0
 23  1  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  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
 12 27  1  6  0  0  0
 16 28  1  6  0  0  0
M  END

HMDB0240468
     RDKit          3D
4'-Methylepicatechin 5-sulfate
 42 44  0  0  0  0  0  0  0  0999 V2000
    6.0031   -2.4684   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -2.3927    0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -2.1208    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276   -1.8900   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.6212   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -1.5688    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.2850    0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6958   -0.3956    1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    0.6794    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.6644    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    2.7315    2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    3.7261    3.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    2.8221    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    1.8377    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813    1.9026   -0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    2.6988   -2.4391 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1760    4.1244   -2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    2.1013   -3.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    2.5456   -2.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    0.7684    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -0.2960   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.6807   -1.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2038    0.3644   -1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.7979    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -2.0657    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -2.3014    2.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -1.8709   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683   -2.2833   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -3.5522   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -1.9156   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -1.4389   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.2106    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    1.5578    3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    3.6998    3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695    3.6487    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    3.3340   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.0385   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -1.2145   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -1.4733   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.6366   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -1.7679    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -2.2709    3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 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
 12 34  1  0
 13 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


  Mrv1652310081917592D          

 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
    1.4289   -1.6500    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
    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   -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
    1.4289    0.0000    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
    0.0000   -1.6500    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    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  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 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  1  0  0  0
 23  1  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  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
 12 27  1  6  0  0  0
 16 28  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240468

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1

> <INCHI_KEY>
JSNCQMRECHVQQQ-MLGOLLRUSA-N

> <FORMULA>
C16H16O9S

> <MOLECULAR_WEIGHT>
384.36

> <EXACT_MASS>
384.051503269

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82755697144064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.5738166487519372

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.164366231000386

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.299979007046246

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3099698263674595

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
88.4738

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240468
     RDKit          3D
4'-Methylepicatechin 5-sulfate
 42 44  0  0  0  0  0  0  0  0999 V2000
    6.0031   -2.4684   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -2.3927    0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -2.1208    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276   -1.8900   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.6212   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -1.5688    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.2850    0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6958   -0.3956    1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    0.6794    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.6644    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    2.7315    2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    3.7261    3.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    2.8221    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    1.8377    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813    1.9026   -0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    2.6988   -2.4391 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1760    4.1244   -2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    2.1013   -3.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    2.5456   -2.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    0.7684    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -0.2960   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.6807   -1.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2038    0.3644   -1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.7979    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -2.0657    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -2.3014    2.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -1.8709   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683   -2.2833   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -3.5522   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -1.9156   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -1.4389   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.2106    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    1.5578    3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    3.6998    3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695    3.6487    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    3.3340   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.0385   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -1.2145   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -1.4733   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.6366   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -1.7679    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -2.2709    3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 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
 12 34  1  0
 13 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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   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      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   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       2.667   0.000   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       0.000  -3.080   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   3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.104   3.644   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.564   0.976   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       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       1.334   2.310   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   13                                                       
CONECT    4    8   11                                                       
CONECT    5    9   14                                                       
CONECT    6    9   15                                                       
CONECT    7   10   12                                                       
CONECT    8    2    4   16                                                  
CONECT    9    5    6   17                                                  
CONECT   10    7   14   15                                                  
CONECT   11    4   13   18                                                  
CONECT   12    7   16   19   27                                             
CONECT   13    3   11   23                                                  
CONECT   14    5   10   24                                                  
CONECT   15    6   10   25                                                  
CONECT   16    8   12   24   28                                             
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   26                                                            
CONECT   21   26                                                            
CONECT   22   26                                                            
CONECT   23    1   13                                                       
CONECT   24   14   16                                                       
CONECT   25   15   26                                                       
CONECT   26   20   21   22   25                                             
CONECT   27   12                                                            
CONECT   28   16                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0240468
HETATM    1  C1  UNL     1       6.003  -2.468  -0.853  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.162  -2.393   0.272  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.803  -2.121   0.222  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.128  -1.890  -0.962  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.771  -1.621  -0.986  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.018  -1.569   0.168  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.426  -1.285   0.215  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.696  -0.396   1.271  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.566   0.679   1.204  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.548   1.664   2.202  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.411   2.732   2.136  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.426   3.726   3.100  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.297   2.822   1.075  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.306   1.838   0.089  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.181   1.903  -0.984  1.00  0.00           O  
HETATM   16  S1  UNL     1      -3.757   2.699  -2.439  1.00  0.00           S  
HETATM   17  O5  UNL     1      -4.176   4.124  -2.308  1.00  0.00           O  
HETATM   18  O6  UNL     1      -4.482   2.101  -3.616  1.00  0.00           O  
HETATM   19  O7  UNL     1      -2.101   2.546  -2.651  1.00  0.00           O  
HETATM   20  C12 UNL     1      -2.443   0.768   0.153  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.429  -0.296  -0.879  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.967  -0.681  -1.045  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.204   0.364  -1.530  1.00  0.00           O  
HETATM   24  C15 UNL     1       1.682  -1.798   1.357  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.034  -2.066   1.382  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.734  -2.301   2.570  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.672  -1.871  -1.711  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.068  -2.283  -0.594  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.981  -3.552  -1.176  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.659  -1.916  -1.917  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.232  -1.439  -1.906  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.006  -2.211   0.423  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.840   1.558   3.016  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.005   3.700   3.939  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.970   3.649   1.019  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.691   3.334  -3.086  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.874   0.039  -1.831  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.948  -1.214  -0.499  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.952  -1.473  -1.821  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.409   0.637  -0.781  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.125  -1.768   2.308  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.220  -2.271   3.441  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   13   13
CONECT   12   34
CONECT   13   14   35
CONECT   14   15   20   20
CONECT   15   16
CONECT   16   17   17   18   18
CONECT   16   19
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

HMDB0240468
     RDKit          3D
4'-Methylepicatechin 5-sulfate
 42 44  0  0  0  0  0  0  0  0999 V2000
    6.0031   -2.4684   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -2.3927    0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -2.1208    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276   -1.8900   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.6212   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -1.5688    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.2850    0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6958   -0.3956    1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    0.6794    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.6644    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    2.7315    2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    3.7261    3.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    2.8221    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    1.8377    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813    1.9026   -0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    2.6988   -2.4391 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1760    4.1244   -2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    2.1013   -3.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    2.5456   -2.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    0.7684    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -0.2960   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.6807   -1.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2038    0.3644   -1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.7979    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -2.0657    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -2.3014    2.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -1.8709   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683   -2.2833   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -3.5522   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -1.9156   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -1.4389   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.2106    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    1.5578    3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    3.6998    3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695    3.6487    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    3.3340   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.0385   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -1.2145   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -1.4733   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.6366   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -1.7679    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -2.2709    3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 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
 12 34  1  0
 13 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 5-sulfuric acid	Generator
4'-Methylepicatechin 5-sulphate	Generator
4'-Methylepicatechin 5-sulphuric acid	Generator
[(2R,3R)-3,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonate	HMDB
[(2R,3R)-3,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonate	HMDB
[(2R,3R)-3,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonic acid	HMDB

Chemical Formula

C₁₆H₁₆O₉S

Average Molecular Weight

384.36

Monoisotopic Molecular Weight

384.051503269

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O

InChI Identifier

InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1

InChI Key

JSNCQMRECHVQQQ-MLGOLLRUSA-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
7-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

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240468)

Tea

Tea products (HMDB: HMDB0240468)

Nut

Nuts (HMDB: HMDB0240468)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240468)

Fruit

Berries (HMDB: HMDB0240468)

Pome

Apple (HMDB: HMDB0240468)

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	0.06	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	35.83 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]+	186.223	30932474
DeepCCS	[M-H]-	183.827	30932474
DeepCCS	[M-2H]-	217.102	30932474
DeepCCS	[M+Na]+	192.135	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Methylepicatechin 5-sulfate	[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O	5823.9	Standard polar	33892256
4'-Methylepicatechin 5-sulfate	[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O	3126.2	Standard non polar	33892256
4'-Methylepicatechin 5-sulfate	[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O	3533.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Methylepicatechin 5-sulfate,1TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3357.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,1TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3363.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,1TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O	3381.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,1TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O)C=C1O	3416.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3202.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3263.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3256.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3272.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3288.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O)C=C1O	3284.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,3TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3194.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,3TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3207.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,3TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3206.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,3TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3236.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,4TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3226.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,4TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3455.6	Standard non polar	33892256
4'-Methylepicatechin 5-sulfate,4TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3921.3	Standard polar	33892256
4'-Methylepicatechin 5-sulfate,1TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3637.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,1TBDMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3649.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,1TBDMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O	3663.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,1TBDMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O	3683.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3764.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3756.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3745.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3826.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3788.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O	3821.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,3TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3956.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,3TBDMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3921.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,3TBDMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)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	3884.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,3TBDMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3942.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,4TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)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	4088.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-sulfate,4TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)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	4453.9	Standard non polar	33892256
4'-Methylepicatechin 5-sulfate,4TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)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	4081.9	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 5-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 5-sulfate 10V, Positive-QTOF	splash10-00kr-0149000000-a2639d819e4f3b482111	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 20V, Positive-QTOF	splash10-014r-0695000000-50059bbb7329a160757c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 40V, Positive-QTOF	splash10-0uk9-3970000000-bd80f5be6eac37b4e06b	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 10V, Negative-QTOF	splash10-001i-0019000000-2ddb29569f7b7d206066	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 20V, Negative-QTOF	splash10-014r-0978000000-8c4560dcc59364691666	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 40V, Negative-QTOF	splash10-0abi-1930000000-c6d315540f66e258bfed	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 10V, Positive-QTOF	splash10-000i-0029000000-0eac46abc3dfbabcddf0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 20V, Positive-QTOF	splash10-00kr-0965000000-ea7b527e06e447855794	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 40V, Positive-QTOF	splash10-000i-3931000000-12a454799a6b6e29508a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-a03de521211322b48460	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 20V, Negative-QTOF	splash10-0159-1349000000-46f4dec52b98a9b805b6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 40V, Negative-QTOF	splash10-067i-1392000000-e8931e9df43a6cd346f7	2021-09-25	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

FDB093647

KNApSAcK ID

Not Available

Chemspider ID

32698518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71579213

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 5-sulfate (HMDB0240468)

MOL for HMDB0240468 (4'-Methylepicatechin 5-sulfate)

3D MOL for HMDB0240468 (4'-Methylepicatechin 5-sulfate)

3D SDF for HMDB0240468 (4'-Methylepicatechin 5-sulfate)

3D-SDF for HMDB0240468 (4'-Methylepicatechin 5-sulfate)

PDB for HMDB0240468 (4'-Methylepicatechin 5-sulfate)

3D PDB for HMDB0240468 (4'-Methylepicatechin 5-sulfate)

SMILES for HMDB0240468 (4'-Methylepicatechin 5-sulfate)

INCHI for HMDB0240468 (4'-Methylepicatechin 5-sulfate)

Structure for HMDB0240468 (4'-Methylepicatechin 5-sulfate)

3D Structure for HMDB0240468 (4'-Methylepicatechin 5-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra