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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 19:32:59 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240504

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Enterodiol sulfate

Description

Enterodiol sulfate belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. Based on a literature review a significant number of articles have been published on Enterodiol sulfate.

Structure

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


  Mrv1652310081921332D          

 28 29  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    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
    5.0013   -2.8875    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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  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
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  6  0  0  0
 15 11  1  0  0  0  0
 16  8  1  6  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  2  0  0  0  0
 17  9  1  0  0  0  0
 18  6  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 15 27  1  1  0  0  0
 16 28  1  1  0  0  0
M  END

HMDB0240504
     RDKit          3D
Enterodiol sulfate
 48 49  0  0  0  0  0  0  0  0999 V2000
   -6.8235    0.0852    1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    1.1329    2.0592 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5447    0.4404    2.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023    2.3351    3.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559    1.7707    0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    1.0521   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    0.1780   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -0.5346   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -0.3800   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    0.4877   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    0.6112   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.2866   -0.3199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4153   -1.7142   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.9982   -1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.0749   -0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1626    0.0971   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -1.0664   -2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -0.7809    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -0.4314    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -1.1301    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -0.8674    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    0.1599    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    0.8749    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.8963    3.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.5837    2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    1.1804   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2186    2.1190    3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215    0.0751   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -1.2123   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -0.9898   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314    0.4067   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.6840   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -0.1923    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -2.4323    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.9375   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -2.8027   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.1255    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.4069   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.9680   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -1.0345   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -0.5757    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -1.8514    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -1.9524   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -1.4437    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896    0.3755    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.4733    3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    1.1599    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.8600    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 10 26  2  0
 26  6  1  0
 25 19  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END


  Mrv1652310081921332D          

 28 29  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    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
    5.0013   -2.8875    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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  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
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  6  0  0  0
 15 11  1  0  0  0  0
 16  8  1  6  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  2  0  0  0  0
 17  9  1  0  0  0  0
 18  6  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 15 27  1  1  0  0  0
 16 28  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240504

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(OS(O)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O7S/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(10-14)25-26(22,23)24/h1-6,9-10,15-16,19-21H,7-8,11-12H2,(H,22,23,24)/t15-,16-/m0/s1

> <INCHI_KEY>
QFWYXPNNPTWNSP-HOTGVXAUSA-N

> <FORMULA>
C18H22O7S

> <MOLECULAR_WEIGHT>
382.43

> <EXACT_MASS>
382.108624222

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.351631752635356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.4863139511473842

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.094446209435874

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.776773060908556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603209181450074

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
96.35239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240504
     RDKit          3D
Enterodiol sulfate
 48 49  0  0  0  0  0  0  0  0999 V2000
   -6.8235    0.0852    1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    1.1329    2.0592 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5447    0.4404    2.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023    2.3351    3.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559    1.7707    0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    1.0521   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    0.1780   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -0.5346   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -0.3800   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    0.4877   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    0.6112   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.2866   -0.3199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4153   -1.7142   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.9982   -1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.0749   -0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1626    0.0971   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -1.0664   -2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -0.7809    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -0.4314    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -1.1301    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -0.8674    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    0.1599    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    0.8749    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.8963    3.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.5837    2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    1.1804   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2186    2.1190    3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215    0.0751   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -1.2123   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -0.9898   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314    0.4067   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.6840   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -0.1923    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -2.4323    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.9375   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -2.8027   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.1255    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.4069   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.9680   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -1.0345   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -0.5757    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -1.8514    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -1.9524   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -1.4437    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896    0.3755    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.4733    3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    1.1599    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.8600    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 10 26  2  0
 26  6  1  0
 25 19  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   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      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.899 -12.114   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.439  -9.446   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      10.669 -10.780   0.000  0.00  0.00           S+0
HETATM   27  H   UNK     0       4.001  -2.310   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       8.002  -4.620   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    1   17                                                       
CONECT    6    2   18                                                       
CONECT    7   13   15                                                       
CONECT    8   14   16                                                       
CONECT    9   13   17                                                       
CONECT   10   14   18                                                       
CONECT   11   15   19                                                       
CONECT   12   16   20                                                       
CONECT   13    3    7    9                                                  
CONECT   14    4    8   10                                                  
CONECT   15    7   11   16   27                                             
CONECT   16    8   12   15   28                                             
CONECT   17    5    9   21                                                  
CONECT   18    6   10   25                                                  
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   17                                                            
CONECT   22   26                                                            
CONECT   23   26                                                            
CONECT   24   26                                                            
CONECT   25   18   26                                                       
CONECT   26   22   23   24   25                                             
CONECT   27   15                                                            
CONECT   28   16                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0240504
HETATM    1  O1  UNL     1      -6.824   0.085   1.901  1.00  0.00           O  
HETATM    2  S1  UNL     1      -5.755   1.133   2.059  1.00  0.00           S  
HETATM    3  O2  UNL     1      -4.545   0.440   2.655  1.00  0.00           O  
HETATM    4  O3  UNL     1      -6.302   2.335   3.068  1.00  0.00           O  
HETATM    5  O4  UNL     1      -5.356   1.771   0.513  1.00  0.00           O  
HETATM    6  C1  UNL     1      -4.546   1.052  -0.362  1.00  0.00           C  
HETATM    7  C2  UNL     1      -5.131   0.178  -1.253  1.00  0.00           C  
HETATM    8  C3  UNL     1      -4.337  -0.535  -2.119  1.00  0.00           C  
HETATM    9  C4  UNL     1      -2.944  -0.380  -2.103  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.336   0.488  -1.222  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.890   0.611  -1.239  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.132  -0.287  -0.320  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.415  -1.714  -0.670  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.050  -1.998  -1.974  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.297   0.075  -0.132  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.163   0.097  -1.341  1.00  0.00           C  
HETATM   17  O6  UNL     1       2.306  -1.066  -2.036  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.925  -0.781   0.974  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.347  -0.431   1.175  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.324  -1.130   0.507  1.00  0.00           C  
HETATM   21  C14 UNL     1       5.680  -0.867   0.632  1.00  0.00           C  
HETATM   22  C15 UNL     1       6.018   0.160   1.485  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.071   0.875   2.165  1.00  0.00           C  
HETATM   24  O7  UNL     1       5.524   1.896   3.005  1.00  0.00           O  
HETATM   25  C17 UNL     1       3.738   0.584   2.014  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.176   1.180  -0.373  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.219   2.119   3.419  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.221   0.075  -1.245  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.822  -1.212  -2.806  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.419  -0.990  -2.834  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.531   0.407  -2.270  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.642   1.684  -0.995  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.565  -0.192   0.753  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.024  -2.432   0.059  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.518  -1.937  -0.620  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.462  -2.803  -2.345  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.396   1.126   0.306  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.191   0.407  -0.988  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.892   0.968  -2.018  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.153  -1.034  -2.554  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.410  -0.576   1.947  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.865  -1.851   0.695  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.092  -1.952  -0.174  1.00  0.00           H  
HETATM   44  H18 UNL     1       6.432  -1.444   0.085  1.00  0.00           H  
HETATM   45  H19 UNL     1       7.090   0.375   1.591  1.00  0.00           H  
HETATM   46  H20 UNL     1       4.901   2.473   3.543  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.003   1.160   2.559  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.702   1.860   0.318  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   27
CONECT    5    6
CONECT    6    7    7   26
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   26   26
CONECT   11   12   31   32
CONECT   12   13   15   33
CONECT   13   14   34   35
CONECT   14   36
CONECT   15   16   18   37
CONECT   16   17   38   39
CONECT   17   40
CONECT   18   19   41   42
CONECT   19   20   20   25
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23   45
CONECT   23   24   25   25
CONECT   24   46
CONECT   25   47
CONECT   26   48
END

HMDB0240504
     RDKit          3D
Enterodiol sulfate
 48 49  0  0  0  0  0  0  0  0999 V2000
   -6.8235    0.0852    1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    1.1329    2.0592 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5447    0.4404    2.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023    2.3351    3.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559    1.7707    0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    1.0521   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    0.1780   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -0.5346   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -0.3800   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    0.4877   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    0.6112   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.2866   -0.3199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4153   -1.7142   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.9982   -1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.0749   -0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1626    0.0971   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -1.0664   -2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -0.7809    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -0.4314    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -1.1301    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -0.8674    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    0.1599    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    0.8749    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.8963    3.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.5837    2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    1.1804   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2186    2.1190    3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215    0.0751   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -1.2123   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -0.9898   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314    0.4067   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.6840   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -0.1923    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -2.4323    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.9375   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -2.8027   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.1255    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.4069   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.9680   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -1.0345   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -0.5757    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -1.8514    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -1.9524   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -1.4437    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896    0.3755    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.4733    3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    1.1599    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.8600    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 10 26  2  0
 26  6  1  0
 25 19  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  1
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Enterodiol sulfuric acid	Generator
Enterodiol sulphate	Generator
Enterodiol sulphuric acid	Generator
{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonate	HMDB
{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulphonate	HMDB
{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulphonic acid	HMDB
Enterodiol monosulfate	HMDB
Enterodiol monosulphate	HMDB
Enterodiol sulfate	HMDB

Chemical Formula

C₁₈H₂₂O₇S

Average Molecular Weight

382.43

Monoisotopic Molecular Weight

382.108624222

IUPAC Name

{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonic acid

Traditional Name

{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(OS(O)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C18H22O7S/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(10-14)25-26(22,23)24/h1-6,9-10,15-16,19-21H,7-8,11-12H2,(H,22,23,24)/t15-,16-/m0/s1

InChI Key

QFWYXPNNPTWNSP-HOTGVXAUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Dibenzylbutanediol lignans

Direct Parent

Dibenzylbutanediol lignans

Alternative Parents

Substituents

Dibenzylbutanediol
Phenylsulfate
Arylsulfate
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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: HMDB0240504)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240504)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240504)

Tea

Tea products (HMDB: HMDB0240504)

Fat and oil

Olive oil (HMDB: HMDB0240504)

Fruit

Fruits (HMDB: HMDB0240504)

Vegetable

Vegetables (HMDB: HMDB0240504)

Legumes (HMDB: HMDB0240504)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240504)

Nut

Nuts (HMDB: HMDB0240504)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240504)

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	0.21	ALOGPS
logP	0.49	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.35 m³·mol⁻¹	ChemAxon
Polarizability	37.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.404	30932474
DeepCCS	[M-H]-	182.008	30932474
DeepCCS	[M-2H]-	214.892	30932474
DeepCCS	[M+Na]+	190.316	30932474
AllCCS	[M+H]+	189.2	32859911
AllCCS	[M+H-H2O]+	186.3	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	186.9	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	188.0	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.	6.27 minutes	32390414
Predicted by Siyang on May 30, 2022	11.6409 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.65 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1607.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	155.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	132.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	454.9 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	412.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	151.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	918.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	445.7 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	1233.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	269.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	154.9 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	106.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enterodiol sulfate	[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(OS(O)(=O)=O)=CC=C1	5557.5	Standard polar	33892256
Enterodiol sulfate	[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(OS(O)(=O)=O)=CC=C1	3027.2	Standard non polar	33892256
Enterodiol sulfate	[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(OS(O)(=O)=O)=CC=C1	3431.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Enterodiol sulfate,1TMS,isomer #1	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(OS(=O)(=O)O)=C1	3320.7	Semi standard non polar	33892256
Enterodiol sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(OS(=O)(=O)O)=C2)=C1	3311.4	Semi standard non polar	33892256
Enterodiol sulfate,1TMS,isomer #3	C[Si](C)(C)OC[C@H](CC1=CC=CC(OS(=O)(=O)O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3314.9	Semi standard non polar	33892256
Enterodiol sulfate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O)=C2)=C1	3335.7	Semi standard non polar	33892256
Enterodiol sulfate,2TMS,isomer #1	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(OS(=O)(=O)O)=C1	3206.8	Semi standard non polar	33892256
Enterodiol sulfate,2TMS,isomer #2	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(OS(=O)(=O)O)=C1	3193.7	Semi standard non polar	33892256
Enterodiol sulfate,2TMS,isomer #3	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	3232.4	Semi standard non polar	33892256
Enterodiol sulfate,2TMS,isomer #4	C[Si](C)(C)OC[C@H](CC1=CC=CC(OS(=O)(=O)O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3205.7	Semi standard non polar	33892256
Enterodiol sulfate,2TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C2)=C1	3271.4	Semi standard non polar	33892256
Enterodiol sulfate,2TMS,isomer #6	C[Si](C)(C)OC[C@H](CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3227.7	Semi standard non polar	33892256
Enterodiol sulfate,3TMS,isomer #1	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(OS(=O)(=O)O)=C1	3167.6	Semi standard non polar	33892256
Enterodiol sulfate,3TMS,isomer #2	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	3195.2	Semi standard non polar	33892256
Enterodiol sulfate,3TMS,isomer #3	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	3162.8	Semi standard non polar	33892256
Enterodiol sulfate,3TMS,isomer #4	C[Si](C)(C)OC[C@H](CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3195.4	Semi standard non polar	33892256
Enterodiol sulfate,4TMS,isomer #1	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	3165.7	Semi standard non polar	33892256
Enterodiol sulfate,4TMS,isomer #1	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	3286.3	Standard non polar	33892256
Enterodiol sulfate,4TMS,isomer #1	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	3754.6	Standard polar	33892256
Enterodiol sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(OS(=O)(=O)O)=C1	3574.5	Semi standard non polar	33892256
Enterodiol sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(OS(=O)(=O)O)=C2)=C1	3572.9	Semi standard non polar	33892256
Enterodiol sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(OS(=O)(=O)O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3568.6	Semi standard non polar	33892256
Enterodiol sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O)=C2)=C1	3547.3	Semi standard non polar	33892256
Enterodiol sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(OS(=O)(=O)O)=C1	3702.8	Semi standard non polar	33892256
Enterodiol sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(OS(=O)(=O)O)=C1	3695.7	Semi standard non polar	33892256
Enterodiol sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3674.4	Semi standard non polar	33892256
Enterodiol sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(OS(=O)(=O)O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	3701.4	Semi standard non polar	33892256
Enterodiol sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)=C1	3744.8	Semi standard non polar	33892256
Enterodiol sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3671.4	Semi standard non polar	33892256
Enterodiol sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(OS(=O)(=O)O)=C1	3866.7	Semi standard non polar	33892256
Enterodiol sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3862.7	Semi standard non polar	33892256
Enterodiol sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3781.5	Semi standard non polar	33892256
Enterodiol sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	3861.8	Semi standard non polar	33892256
Enterodiol sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	4027.1	Semi standard non polar	33892256
Enterodiol sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	4197.8	Standard non polar	33892256
Enterodiol sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3906.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Enterodiol sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enterodiol 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 - Enterodiol sulfate 10V, Negative-QTOF	splash10-001i-0009000000-0c1906cadd11ae9b3491	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterodiol sulfate 20V, Negative-QTOF	splash10-001i-0009000000-13f1c81d9969e4b61523	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterodiol sulfate 40V, Negative-QTOF	splash10-05pk-3439000000-45c46caa710316020275	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterodiol sulfate 10V, Positive-QTOF	splash10-001i-0239000000-a84b40896a4ba54ddcac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterodiol sulfate 20V, Positive-QTOF	splash10-052s-2369000000-cbe56e7fe2118c8781eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterodiol sulfate 40V, Positive-QTOF	splash10-052f-8983000000-a2573098ca14a28c3300	2021-09-22	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

FDB093694

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

156960882

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 Enterodiol sulfate (HMDB0240504)

MOL for HMDB0240504 (Enterodiol sulfate)

3D MOL for HMDB0240504 (Enterodiol sulfate)

3D SDF for HMDB0240504 (Enterodiol sulfate)

3D-SDF for HMDB0240504 (Enterodiol sulfate)

PDB for HMDB0240504 (Enterodiol sulfate)

3D PDB for HMDB0240504 (Enterodiol sulfate)

SMILES for HMDB0240504 (Enterodiol sulfate)

INCHI for HMDB0240504 (Enterodiol sulfate)

Structure for HMDB0240504 (Enterodiol sulfate)

3D Structure for HMDB0240504 (Enterodiol sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra