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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:38:51 UTC

Update Date

2021-09-26 23:04:17 UTC

HMDB ID

HMDB0251977

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estriol 3-sulfate

Description

Estriol 3-sulfate belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review a significant number of articles have been published on Estriol 3-sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estriol 3-sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estriol 3-sulfate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112111392D          

 25 28  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -0.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END

HMDB0251977
     RDKit          3D
Estriol 3-sulfate
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.9457   -1.4558    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.4693   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -1.0252   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.3485   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -0.1348   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.4440   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -1.6114   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -1.8741   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -0.9721    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -1.2347    1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241   -0.7519    0.3149 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0885    0.5768    0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226   -0.5646   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -1.9064    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    0.2054    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.4803    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    1.7804    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.8845    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.5369    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    0.7821   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    1.3335    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.0417    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    2.2562   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    0.1321   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    0.8361   -2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -0.9894    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -2.2730    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.9256    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -0.2993   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -1.9828   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -2.1985   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -1.6816   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    0.6092   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -2.3875   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -2.8155   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -1.8403   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    0.9312    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    2.0033    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    2.5750    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    2.5023    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    2.4159   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.0843    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    1.4678   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    0.9277    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    2.4410    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    0.5120    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859    2.9304    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -0.6791   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    1.7878   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  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  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 20  2  1  0
 24  2  1  0
 19  5  1  0
 16  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END

  Mrv1652309112111392D          

 25 28  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -0.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251977

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4)C1CC(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)

> <INCHI_KEY>
ZORQMBLUMWNJEQ-UHFFFAOYSA-N

> <FORMULA>
C18H24O6S

> <MOLECULAR_WEIGHT>
368.44

> <EXACT_MASS>
368.129359667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.63046124078367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{13,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.5313629999103683

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.623882653380488

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7479996738769872

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
91.25799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{13,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251977
     RDKit          3D
Estriol 3-sulfate
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.9457   -1.4558    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.4693   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -1.0252   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.3485   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -0.1348   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.4440   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -1.6114   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -1.8741   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -0.9721    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -1.2347    1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241   -0.7519    0.3149 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0885    0.5768    0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226   -0.5646   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -1.9064    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    0.2054    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.4803    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    1.7804    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.8845    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.5369    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    0.7821   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    1.3335    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.0417    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    2.2562   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    0.1321   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    0.8361   -2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -0.9894    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -2.2730    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.9256    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -0.2993   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -1.9828   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -2.1985   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -1.6816   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    0.6092   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -2.3875   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -2.8155   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -1.8403   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    0.9312    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    2.0033    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    2.5750    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    2.5023    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    2.4159   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.0843    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    1.4678   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    0.9277    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    2.4410    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    0.5120    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859    2.9304    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -0.6791   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    1.7878   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  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  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 20  2  1  0
 24  2  1  0
 19  5  1  0
 16  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882  -1.480   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.813   1.738   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      -2.691   0.135   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      -3.684  -1.043   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.868   1.128   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.514  -0.858   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15    5   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0251977
HETATM    1  C1  UNL     1      -2.946  -1.456   0.450  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.725  -0.469  -0.658  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.978  -1.025  -1.809  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.568  -1.348  -1.364  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.126  -0.135  -0.832  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.464  -0.444  -0.309  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.090  -1.611  -0.606  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.341  -1.874  -0.104  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.005  -0.972   0.713  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.269  -1.235   1.222  1.00  0.00           O  
HETATM   11  S1  UNL     1       6.624  -0.752   0.315  1.00  0.00           S  
HETATM   12  O2  UNL     1       7.088   0.577   0.843  1.00  0.00           O  
HETATM   13  O3  UNL     1       6.223  -0.565  -1.119  1.00  0.00           O  
HETATM   14  O4  UNL     1       7.842  -1.906   0.362  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.331   0.205   0.990  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.078   0.480   0.493  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.474   1.780   0.871  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.032   1.884   0.515  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.640   0.537   0.302  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.017   0.782  -0.185  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.978   1.334   0.796  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.324   1.042   0.156  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.895   2.256  -0.220  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.066   0.132  -1.017  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.015   0.836  -2.218  1.00  0.00           O  
HETATM   26  H1  UNL     1      -3.500  -0.989   1.274  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.578  -2.273   0.049  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.025  -1.926   0.828  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.911  -0.299  -2.619  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.427  -1.983  -2.185  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.547  -2.198  -0.628  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.036  -1.682  -2.255  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.193   0.609  -1.641  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.652  -2.387  -1.240  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.839  -2.816  -0.346  1.00  0.00           H  
HETATM   36  H11 UNL     1       8.350  -1.840  -0.495  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.842   0.931   1.635  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.581   2.003   1.955  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.066   2.575   0.343  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.561   2.502   1.220  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.039   2.416  -0.478  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.605  -0.084   1.220  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.962   1.468  -1.061  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.905   0.928   1.815  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.802   2.441   0.867  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.993   0.512   0.877  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.586   2.930   0.445  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.816  -0.679  -1.101  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.138   1.788  -1.996  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   20   24
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   19   33
CONECT    6    7    7   16
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   36
CONECT   15   16   16   37
CONECT   16   17
CONECT   17   18   38   39
CONECT   18   19   40   41
CONECT   19   20   42
CONECT   20   21   43
CONECT   21   22   44   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   49
END

HMDB0251977
     RDKit          3D
Estriol 3-sulfate
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.9457   -1.4558    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.4693   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -1.0252   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.3485   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -0.1348   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.4440   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -1.6114   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -1.8741   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -0.9721    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -1.2347    1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241   -0.7519    0.3149 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0885    0.5768    0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226   -0.5646   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -1.9064    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    0.2054    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.4803    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    1.7804    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.8845    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.5369    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    0.7821   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    1.3335    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.0417    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    2.2562   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    0.1321   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    0.8361   -2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -0.9894    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -2.2730    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.9256    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -0.2993   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -1.9828   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -2.1985   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -1.6816   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    0.6092   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -2.3875   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -2.8155   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -1.8403   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    0.9312    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    2.0033    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    2.5750    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    2.5023    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    2.4159   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.0843    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    1.4678   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    0.9277    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    2.4410    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    0.5120    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859    2.9304    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -0.6791   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    1.7878   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  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  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 20  2  1  0
 24  2  1  0
 19  5  1  0
 16  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Estriol 3-sulfuric acid	Generator
Estriol 3-sulphate	Generator
Estriol 3-sulphuric acid	Generator
{13,14-dihydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl}oxidanesulfonate	HMDB
{13,14-dihydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl}oxidanesulphonate	HMDB
{13,14-dihydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl}oxidanesulphonic acid	HMDB

Chemical Formula

C₁₈H₂₄O₆S

Average Molecular Weight

368.44

Monoisotopic Molecular Weight

368.129359667

IUPAC Name

{13,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl}oxidanesulfonic acid

Traditional Name

{13,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4)C1CC(O)C2O

InChI Identifier

InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)

InChI Key

ZORQMBLUMWNJEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Estrane-skeleton
Hydroxysteroid
17-hydroxysteroid
16-hydroxysteroid
Phenanthrene
Arylsulfate
Tetralin
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
1,2-diol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	0.01	ALOGPS
logP	0.53	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.26 m³·mol⁻¹	ChemAxon
Polarizability	38.63 Å³	ChemAxon
Number of Rings	4	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-2H]-	220.363	30932474
DeepCCS	[M+Na]+	195.885	30932474
AllCCS	[M+H]+	186.3	32859911
AllCCS	[M+H-H2O]+	183.8	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	181.5	32859911
AllCCS	[M+Na-2H]-	181.5	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estriol 3-sulfate	CC12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4)C1CC(O)C2O	4837.7	Standard polar	33892256
Estriol 3-sulfate	CC12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4)C1CC(O)C2O	2929.7	Standard non polar	33892256
Estriol 3-sulfate	CC12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4)C1CC(O)C2O	3269.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estriol 3-sulfate,3TMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3288.3	Semi standard non polar	33892256
Estriol 3-sulfate,3TMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3450.1	Standard non polar	33892256
Estriol 3-sulfate,3TMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3756.7	Standard polar	33892256
Estriol 3-sulfate,3TBDMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	3961.8	Semi standard non polar	33892256
Estriol 3-sulfate,3TBDMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4264.1	Standard non polar	33892256
Estriol 3-sulfate,3TBDMS,isomer #1	CC12CCC3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	3950.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1079000000-e89d49085ce21284ce91	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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 - Estriol 3-sulfate 10V, Positive-QTOF	splash10-014i-0039000000-8c829cbf6492f991d7cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 20V, Positive-QTOF	splash10-0670-0289000000-c5d5ca4ff8a9b331803d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 40V, Positive-QTOF	splash10-0a4j-1396000000-736bef075507615786f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 10V, Negative-QTOF	splash10-014i-0009000000-75e71d515551aa019f78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 20V, Negative-QTOF	splash10-00kb-7009000000-f235e42be0c288762428	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 40V, Negative-QTOF	splash10-0002-8194000000-82dcb3bcc1283ad4c942	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

379501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Estriol sulfate

METLIN ID

Not Available

PubChem Compound

429045

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Estriol 3-sulfate (HMDB0251977)

MOL for HMDB0251977 (Estriol 3-sulfate)

3D MOL for HMDB0251977 (Estriol 3-sulfate)

3D SDF for HMDB0251977 (Estriol 3-sulfate)

3D-SDF for HMDB0251977 (Estriol 3-sulfate)

PDB for HMDB0251977 (Estriol 3-sulfate)

3D PDB for HMDB0251977 (Estriol 3-sulfate)

SMILES for HMDB0251977 (Estriol 3-sulfate)

INCHI for HMDB0251977 (Estriol 3-sulfate)

Structure for HMDB0251977 (Estriol 3-sulfate)

3D Structure for HMDB0251977 (Estriol 3-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra