Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 19:38:06 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240506

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Enterolactone 3''-sulfate

Description

Enterolactone 3''-sulfate, also known as enterolactone monosulphate, belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Based on a literature review very few articles have been published on Enterolactone 3''-sulfate.

Structure

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


  Mrv1652310081921382D          

 28 30  0  0  1  0            999 V2000
   -0.3633   -3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.8265    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
   -1.1479   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7064   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    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
    0.0783   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3195   -2.3166    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
    1.4760   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4083   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -2.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  6  0  0  0
 14 11  1  0  0  0  0
 15  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  1  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
 26 25  1  0  0  0  0
 14 27  1  1  0  0  0
 17 28  1  6  0  0  0
M  END

HMDB0240506
     RDKit          3D
Enterolactone 3''-sulfate
 44 46  0  0  0  0  0  0  0  0999 V2000
    3.5382   -0.7496   -2.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -0.6760   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.1694   -2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -0.5288   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.9584   -0.7658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4485   -2.0766   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -1.6045   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -1.7013   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -1.2487   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -0.6979   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.5919    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275   -0.0360    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    1.6302    2.0699 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.1401    1.8881    3.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    2.1470    2.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    2.3881    0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -1.0413    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.4695   -0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8087   -1.3009    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    0.0671    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5525    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    1.8430    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.6891    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    2.2391    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    3.0506    0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.9472    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.4404   -2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    0.1103   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.0781   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -2.9324   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -2.3575    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -2.1376   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990   -1.3329   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -0.3559   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    2.6706    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.9475    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -2.5524   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -2.0257    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -1.6458   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -0.0903    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    2.2085    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    3.7066    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    3.6360   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    0.6345   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 18  2  1  0
 26 20  1  0
 17  7  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  1
  6 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  6
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
M  END


  Mrv1652310081921382D          

 28 30  0  0  1  0            999 V2000
   -0.3633   -3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.8265    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
   -1.1479   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7064   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    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
    0.0783   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3195   -2.3166    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
    1.4760   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4083   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -2.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  6  0  0  0
 14 11  1  0  0  0  0
 15  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  1  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
 26 25  1  0  0  0  0
 14 27  1  1  0  0  0
 17 28  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240506

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC2=CC(OS(O)(=O)=O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O7S/c19-15-5-1-3-13(8-15)10-17-14(11-24-18(17)20)7-12-4-2-6-16(9-12)25-26(21,22)23/h1-6,8-9,14,17,19H,7,10-11H2,(H,21,22,23)/t14-,17+/m1/s1

> <INCHI_KEY>
SPRPHXPXKOEYDB-PBHICJAKSA-N

> <FORMULA>
C18H18O7S

> <MOLECULAR_WEIGHT>
378.4

> <EXACT_MASS>
378.077324094

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.218647494859724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
3.1318116959999998

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.463446584915419

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9337422264572206

> <JCHEM_PKA_STRONGEST_BASIC>
-5.964101899613238

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
92.69979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240506
     RDKit          3D
Enterolactone 3''-sulfate
 44 46  0  0  0  0  0  0  0  0999 V2000
    3.5382   -0.7496   -2.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -0.6760   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.1694   -2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -0.5288   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.9584   -0.7658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4485   -2.0766   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -1.6045   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -1.7013   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -1.2487   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -0.6979   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.5919    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275   -0.0360    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    1.6302    2.0699 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.1401    1.8881    3.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    2.1470    2.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    2.3881    0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -1.0413    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.4695   -0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8087   -1.3009    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    0.0671    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5525    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    1.8430    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.6891    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    2.2391    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    3.0506    0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.9472    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.4404   -2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    0.1103   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.0781   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -2.9324   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -2.3575    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -2.1376   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990   -1.3329   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -0.3559   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    2.6706    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.9475    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -2.5524   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -2.0257    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -1.6458   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -0.0903    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    2.2085    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    3.7066    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    3.6360   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    0.6345   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 18  2  1  0
 26 20  1  0
 17  7  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  1
  6 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  6
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  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      -0.678  -6.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.466  -5.276   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      -2.143  -5.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.319  -3.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.291  -2.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.247  -3.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.146  -3.770   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      -2.463  -4.324   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.755  -3.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.231  -4.680   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.928  -3.848   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.326  -5.926   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.771  -4.680   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   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       2.629  -1.611   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.666  -4.304   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   13                                                       
CONECT    4    2   12                                                       
CONECT    5    1   15                                                       
CONECT    6    2   16                                                       
CONECT    7   12   14                                                       
CONECT    8   13   15                                                       
CONECT    9   12   16                                                       
CONECT   10   13   17                                                       
CONECT   11   14   24                                                       
CONECT   12    4    7    9                                                  
CONECT   13    3    8   10                                                  
CONECT   14    7   11   17   27                                             
CONECT   15    5    8   19                                                  
CONECT   16    6    9   25                                                  
CONECT   17   10   14   18   28                                             
CONECT   18   17   20   24                                                  
CONECT   19   15                                                            
CONECT   20   18                                                            
CONECT   21   26                                                            
CONECT   22   26                                                            
CONECT   23   26                                                            
CONECT   24   11   18                                                       
CONECT   25   16   26                                                       
CONECT   26   21   22   23   25                                             
CONECT   27   14                                                            
CONECT   28   17                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0240506
HETATM    1  O1  UNL     1       3.538  -0.750  -2.623  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.388  -0.676  -2.114  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.361   0.169  -2.540  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.154  -0.529  -2.194  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.517  -0.958  -0.766  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.449  -2.077  -0.376  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.842  -1.605  -0.422  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.613  -1.701  -1.583  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.910  -1.249  -1.585  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.499  -0.698  -0.489  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.753  -0.592   0.674  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.327  -0.036   1.802  1.00  0.00           O  
HETATM   13  S1  UNL     1      -4.214   1.630   2.070  1.00  0.00           S  
HETATM   14  O4  UNL     1      -3.140   1.888   3.084  1.00  0.00           O  
HETATM   15  O5  UNL     1      -5.545   2.147   2.560  1.00  0.00           O  
HETATM   16  O6  UNL     1      -3.801   2.388   0.649  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.456  -1.041   0.685  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.905  -1.469  -0.968  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.809  -1.301   0.199  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.953   0.067   0.703  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.093   0.552   1.692  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.209   1.843   2.186  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.180   2.689   1.715  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.039   2.239   0.743  1.00  0.00           C  
HETATM   25  O7  UNL     1       5.023   3.051   0.243  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.917   0.947   0.253  1.00  0.00           C  
HETATM   27  H1  UNL     1       0.103  -1.440  -2.800  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.725   0.110  -2.227  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.422  -0.078  -0.136  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.285  -2.932  -1.030  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.190  -2.357   0.674  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.172  -2.138  -2.479  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.499  -1.333  -2.505  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.513  -0.356  -0.528  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.579   2.671   0.106  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.898  -0.948   1.602  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.859  -2.552  -1.206  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.539  -2.026   1.022  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.832  -1.646  -0.128  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.317  -0.090   2.086  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.530   2.209   2.960  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.295   3.707   2.083  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.803   3.636  -0.576  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.621   0.635  -0.516  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4
CONECT    4    5   27   28
CONECT    5    6   18   29
CONECT    6    7   30   31
CONECT    7    8    8   17
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11   34
CONECT   11   12   17   17
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   35
CONECT   17   36
CONECT   18   19   37
CONECT   19   20   38   39
CONECT   20   21   21   26
CONECT   21   22   40
CONECT   22   23   23   41
CONECT   23   24   42
CONECT   24   25   26   26
CONECT   25   43
CONECT   26   44
END

HMDB0240506
     RDKit          3D
Enterolactone 3''-sulfate
 44 46  0  0  0  0  0  0  0  0999 V2000
    3.5382   -0.7496   -2.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -0.6760   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.1694   -2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -0.5288   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.9584   -0.7658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4485   -2.0766   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -1.6045   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -1.7013   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -1.2487   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -0.6979   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.5919    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275   -0.0360    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    1.6302    2.0699 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.1401    1.8881    3.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    2.1470    2.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    2.3881    0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -1.0413    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.4695   -0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8087   -1.3009    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    0.0671    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5525    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    1.8430    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.6891    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    2.2391    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    3.0506    0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.9472    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.4404   -2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    0.1103   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.0781   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -2.9324   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -2.3575    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -2.1376   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990   -1.3329   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -0.3559   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    2.6706    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.9475    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -2.5524   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -2.0257    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -1.6458   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -0.0903    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    2.2085    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    3.7066    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    3.6360   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    0.6345   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  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
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 18  2  1  0
 26 20  1  0
 17  7  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  1
  6 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  6
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Enterolactone 3''-sulfuric acid	Generator
Enterolactone 3''-sulphate	Generator
Enterolactone 3''-sulphuric acid	Generator
(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonate	HMDB
(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenyl)oxidanesulphonate	HMDB
(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenyl)oxidanesulphonic acid	HMDB
Enterolactone 3’’-sulfate	HMDB
Enterolactone 3’’-sulphate	HMDB
Enterolactone monosulfate	HMDB
Enterolactone monosulphate	HMDB
Enterolactone sulfate	HMDB
Enterolactone sulphate	HMDB
Enterolactone 3''-sulfate	HMDB

Chemical Formula

C₁₈H₁₈O₇S

Average Molecular Weight

378.4

Monoisotopic Molecular Weight

378.077324094

IUPAC Name

(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonic acid

Traditional Name

(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC2=CC(OS(O)(=O)=O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C18H18O7S/c19-15-5-1-3-13(8-15)10-17-14(11-24-18(17)20)7-12-4-2-6-16(9-12)25-26(21,22)23/h1-6,8-9,14,17,19H,7,10-11H2,(H,21,22,23)/t14-,17+/m1/s1

InChI Key

SPRPHXPXKOEYDB-PBHICJAKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Phenylsulfate
Arylsulfate
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Gamma butyrolactone
Monocyclic benzene moiety
Tetrahydrofuran
Organic sulfuric acid or derivatives
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240506)

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	0.49	ALOGPS
logP	3.13	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.7 m³·mol⁻¹	ChemAxon
Polarizability	36.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.142	30932474
DeepCCS	[M-H]-	180.882	30932474
DeepCCS	[M-2H]-	215.458	30932474
DeepCCS	[M+Na]+	191.639	30932474
AllCCS	[M+H]+	187.6	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	190.4	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	185.5	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	185.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.32 minutes	32390414
Predicted by Siyang on May 30, 2022	14.0457 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.47 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2096.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	328.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	178.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	155.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	604.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	577.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1228.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	530.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1459.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	394.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	275.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	121.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	89.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enterolactone 3''-sulfate	[H][C@@]1(CC2=CC(OS(O)(=O)=O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(O)=CC=C1	4936.0	Standard polar	33892256
Enterolactone 3''-sulfate	[H][C@@]1(CC2=CC(OS(O)(=O)=O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(O)=CC=C1	2777.0	Standard non polar	33892256
Enterolactone 3''-sulfate	[H][C@@]1(CC2=CC(OS(O)(=O)=O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(O)=CC=C1	3386.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Enterolactone 3''-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(OS(=O)(=O)O)=C2)=C1	3295.6	Semi standard non polar	33892256
Enterolactone 3''-sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(C[C@@H]2COC(=O)[C@H]2CC2=CC=CC(O)=C2)=C1	3263.6	Semi standard non polar	33892256
Enterolactone 3''-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C2)=C1	3266.4	Semi standard non polar	33892256
Enterolactone 3''-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C2)=C1	3116.5	Standard non polar	33892256
Enterolactone 3''-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C2)=C1	4199.3	Standard polar	33892256
Enterolactone 3''-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(OS(=O)(=O)O)=C2)=C1	3543.4	Semi standard non polar	33892256
Enterolactone 3''-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(C[C@@H]2COC(=O)[C@H]2CC2=CC=CC(O)=C2)=C1	3490.0	Semi standard non polar	33892256
Enterolactone 3''-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)=C1	3743.3	Semi standard non polar	33892256
Enterolactone 3''-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)=C1	3632.8	Standard non polar	33892256
Enterolactone 3''-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)=C1	4181.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Enterolactone 3''-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterolactone 3''-sulfate 10V, Positive-QTOF	splash10-004i-0029000000-a83d5490637ff4112e21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterolactone 3''-sulfate 20V, Positive-QTOF	splash10-0bvm-9778000000-aebc87405b90a4c978c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterolactone 3''-sulfate 40V, Positive-QTOF	splash10-016u-3981000000-c50445d88d807de08407	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterolactone 3''-sulfate 10V, Negative-QTOF	splash10-004i-0009000000-b8e1d5f241c65f37737e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterolactone 3''-sulfate 20V, Negative-QTOF	splash10-00or-1109000000-44ae86ffb66ca5023b14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterolactone 3''-sulfate 40V, Negative-QTOF	splash10-002b-9757000000-f9e027c8d37d87fd716b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

FDB093698

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

156960884

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 Enterolactone 3''-sulfate (HMDB0240506)

MOL for HMDB0240506 (Enterolactone 3''-sulfate)

3D MOL for HMDB0240506 (Enterolactone 3''-sulfate)

3D SDF for HMDB0240506 (Enterolactone 3''-sulfate)

3D-SDF for HMDB0240506 (Enterolactone 3''-sulfate)

PDB for HMDB0240506 (Enterolactone 3''-sulfate)

3D PDB for HMDB0240506 (Enterolactone 3''-sulfate)

SMILES for HMDB0240506 (Enterolactone 3''-sulfate)

INCHI for HMDB0240506 (Enterolactone 3''-sulfate)

Structure for HMDB0240506 (Enterolactone 3''-sulfate)

3D Structure for HMDB0240506 (Enterolactone 3''-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra