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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-03-23 05:23:35 UTC

Update Date

2021-09-14 15:41:24 UTC

HMDB ID

HMDB0062657

Secondary Accession Numbers

HMDB62657

Metabolite Identification

Common Name

Epiandrosterone sulfate

Description

Epiandrosterone sulfate, also known as (3beta,5alpha)-17-oxoandrostan-3-yl hydrogen sulfate or epiandrosterone sulphuric acid, is a member of the class of compounds known as sulfated steroids. Sulfated steroids are sterol lipids containing a sulfate group attached to the steroid skeleton. Epiandrosterone sulfate is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Epiandrosterone sulfate can be synthesized from 5alpha-androstane and synthesized into epiandrosterone. Epiandrosterone sulfate can be found in blood and feces.

Structure

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


  Mrv1652303102017002D          

 29 32  0  0  1  0            999 V2000
   13.9473   -5.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -3.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -5.2944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8038   -4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9473   -2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8038   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -5.2944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3749   -5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -6.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4464   -4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9313   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4464   -2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7014   -2.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -4.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2329   -4.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9473   -4.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9473   -3.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -4.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5183   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6617   -3.2318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6617   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6617   -4.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6617   -4.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6605   -5.2944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9459   -5.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730   -4.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480   -4.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0  0  0  0
 24 18  1  0  0  0  0
 18  1  1  0  0  0  0
 16 20  1  0  0  0  0
 16  2  1  0  0  0  0
  1  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 22  6  1  0  0  0  0
  4  3  1  0  0  0  0
  8  9  1  0  0  0  0
  4 11  1  6  0  0  0
 22 14  1  0  0  0  0
 24 22  1  0  0  0  0
 24 12  1  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  6  0  0  0
 18 19  1  1  0  0  0
 20 21  1  1  0  0  0
 22 23  1  1  0  0  0
 24 25  1  6  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END

HMDB0062657
     RDKit          3D
Epiandrosterone sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.6767   -0.2247    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -0.2397   -0.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8454   -1.4923   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -1.6555   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -0.4472   -0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3065    0.7536    0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4608    1.9877    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    1.6243    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    0.6154    0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8798    0.4196    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.3266   -0.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9412   -0.5326    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    0.2723   -0.5435 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5747    0.5115   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.6192    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443   -0.5921   -0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.6409   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -1.4548   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -0.6656    0.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6875   -1.5312    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    0.9151   -0.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3780    2.0951   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    1.6559   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    0.1541   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809   -0.4732   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    0.7919    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.9305    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -0.5183    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -1.5265   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -2.3521   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -1.9522    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -2.5065   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -0.3035   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    0.5040    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.1735   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    2.8036    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.1746    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    2.4888    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    1.0899   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    1.4486    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.0682    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.3003   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835   -0.9635    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -2.3098    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -2.1342   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -2.4435   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -0.9725   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -1.2178    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -2.5605    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -1.6788    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    0.7992   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    2.9164   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    2.5112    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    2.1221   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533    1.9675    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  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  6
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  6
 10 40  1  0
 10 41  1  0
 11 42  1  6
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
M  END


  Mrv1652303102017002D          

 29 32  0  0  1  0            999 V2000
   13.9473   -5.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -3.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -5.2944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8038   -4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9473   -2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8038   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -5.2944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3749   -5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -6.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4464   -4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9313   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4464   -2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7014   -2.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -4.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2329   -4.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9473   -4.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9473   -3.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -4.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5183   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6617   -3.2318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6617   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6617   -4.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6617   -4.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6605   -5.2944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9459   -5.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730   -4.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480   -4.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0  0  0  0
 24 18  1  0  0  0  0
 18  1  1  0  0  0  0
 16 20  1  0  0  0  0
 16  2  1  0  0  0  0
  1  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 22  6  1  0  0  0  0
  4  3  1  0  0  0  0
  8  9  1  0  0  0  0
  4 11  1  6  0  0  0
 22 14  1  0  0  0  0
 24 22  1  0  0  0  0
 24 12  1  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  6  0  0  0
 18 19  1  1  0  0  0
 20 21  1  1  0  0  0
 22 23  1  1  0  0  0
 24 25  1  6  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062657

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
ZMITXKRGXGRMKS-LUJOEAJASA-N

> <FORMULA>
C19H30O5S

> <MOLECULAR_WEIGHT>
370.5

> <EXACT_MASS>
370.18139524

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.49899089441635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
3.8222703046666666

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.961719950339404

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3307185708846694

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475645879362316

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
93.80069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062657
     RDKit          3D
Epiandrosterone sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.6767   -0.2247    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -0.2397   -0.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8454   -1.4923   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -1.6555   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -0.4472   -0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3065    0.7536    0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4608    1.9877    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    1.6243    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    0.6154    0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8798    0.4196    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.3266   -0.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9412   -0.5326    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    0.2723   -0.5435 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5747    0.5115   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.6192    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443   -0.5921   -0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.6409   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -1.4548   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -0.6656    0.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6875   -1.5312    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    0.9151   -0.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3780    2.0951   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    1.6559   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    0.1541   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809   -0.4732   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    0.7919    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.9305    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -0.5183    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -1.5265   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -2.3521   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -1.9522    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -2.5065   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -0.3035   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    0.5040    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.1735   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    2.8036    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.1746    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    2.4888    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    1.0899   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    1.4486    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.0682    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.3003   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835   -0.9635    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -2.3098    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -2.1342   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -2.4435   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -0.9725   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -1.2178    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -2.5605    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -1.6788    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    0.7992   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    2.9164   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    2.5112    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    2.1221   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533    1.9675    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  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  6
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  6
 10 40  1  0
 10 41  1  0
 11 42  1  6
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      26.035  -9.883   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.701  -6.033   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.701 -10.653   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.367  -9.883   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.034  -7.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.035  -5.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.034 -10.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.701  -8.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.701  -9.883   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      19.366 -10.653   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0      23.367 -11.423   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      28.833  -8.049   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.738  -6.803   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.833  -5.557   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      29.309  -4.092   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.701  -7.573   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      24.701  -9.113   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      26.035  -8.343   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      26.035  -6.803   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      23.367  -8.343   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.367  -6.803   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.369  -6.033   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.369  -4.493   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.369  -7.573   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      27.369  -9.113   0.000  0.00  0.00           H+0
HETATM   26  S   UNK     0      18.033  -9.883   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      16.699 -10.653   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      18.803  -8.549   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      17.263  -8.549   0.000  0.00  0.00           O+0
CONECT    1   18    3                                                       
CONECT    2   16    6                                                       
CONECT    3    1    4                                                       
CONECT    4   20    7    3   11                                             
CONECT    5   20    8                                                       
CONECT    6    2   22                                                       
CONECT    7    4    9                                                       
CONECT    8    5    9                                                       
CONECT    9    7   10    8                                                  
CONECT   10    9   26                                                       
CONECT   11    4                                                            
CONECT   12   24   13                                                       
CONECT   13   14   12                                                       
CONECT   14   22   13   15                                                  
CONECT   15   14                                                            
CONECT   16   18   20    2   17                                             
CONECT   17   16                                                            
CONECT   18   16   24    1   19                                             
CONECT   19   18                                                            
CONECT   20   16    4    5   21                                             
CONECT   21   20                                                            
CONECT   22    6   14   24   23                                             
CONECT   23   22                                                            
CONECT   24   18   22   12   25                                             
CONECT   25   24                                                            
CONECT   26   10   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0062657
HETATM    1  C1  UNL     1      -3.677  -0.225   1.276  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.466  -0.240  -0.222  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.845  -1.492  -0.725  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.456  -1.656  -0.184  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.585  -0.447  -0.381  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.307   0.754   0.147  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.461   1.988   0.232  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.688   1.624   1.184  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.511   0.615   0.381  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.880   0.420   0.949  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.692  -0.327  -0.116  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.941  -0.533   0.400  1.00  0.00           O  
HETATM   13  S1  UNL     1       6.093   0.272  -0.544  1.00  0.00           S  
HETATM   14  O2  UNL     1       5.575   0.511  -1.923  1.00  0.00           O  
HETATM   15  O3  UNL     1       6.423   1.619   0.075  1.00  0.00           O  
HETATM   16  O4  UNL     1       7.544  -0.592  -0.568  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.010  -1.641  -0.381  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.589  -1.455  -0.868  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.769  -0.666   0.164  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.688  -1.531   1.387  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.547   0.915  -0.654  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.378   2.095  -0.355  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.776   1.656  -0.733  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.716   0.154  -0.868  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.581  -0.473  -1.418  1.00  0.00           O  
HETATM   26  H1  UNL     1      -3.581   0.792   1.710  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.042  -0.931   1.818  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.748  -0.518   1.461  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.909  -1.526  -1.813  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.448  -2.352  -0.323  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.546  -1.952   0.879  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.964  -2.507  -0.704  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.493  -0.304  -1.494  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.615   0.504   1.204  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.002   2.173  -0.750  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.066   2.804   0.620  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.264   1.175   2.097  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.341   2.489   1.361  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.640   1.090  -0.628  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.317   1.449   1.098  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.915  -0.068   1.921  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.691   0.300  -1.010  1.00  0.00           H  
HETATM   43  H18 UNL     1       7.683  -0.963   0.344  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.064  -2.310   0.489  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.562  -2.134  -1.206  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.123  -2.443  -0.945  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.582  -0.973  -1.844  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.044  -1.218   2.126  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.395  -2.561   1.026  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.663  -1.679   1.894  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.403   0.799  -1.743  1.00  0.00           H  
HETATM   52  H27 UNL     1      -3.106   2.916  -1.066  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.302   2.511   0.647  1.00  0.00           H  
HETATM   54  H29 UNL     1      -5.130   2.122  -1.667  1.00  0.00           H  
HETATM   55  H30 UNL     1      -5.453   1.967   0.071  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   21   24
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   19   33
CONECT    6    7   21   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   19   39
CONECT   10   11   40   41
CONECT   11   12   17   42
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20
CONECT   20   48   49   50
CONECT   21   22   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   25   25
END

HMDB0062657
     RDKit          3D
Epiandrosterone sulfate
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.6767   -0.2247    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -0.2397   -0.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8454   -1.4923   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -1.6555   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -0.4472   -0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3065    0.7536    0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4608    1.9877    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    1.6243    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    0.6154    0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8798    0.4196    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.3266   -0.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9412   -0.5326    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    0.2723   -0.5435 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5747    0.5115   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.6192    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443   -0.5921   -0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.6409   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -1.4548   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -0.6656    0.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6875   -1.5312    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    0.9151   -0.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3780    2.0951   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    1.6559   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    0.1541   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809   -0.4732   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    0.7919    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.9305    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -0.5183    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -1.5265   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -2.3521   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -1.9522    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -2.5065   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -0.3035   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    0.5040    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.1735   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    2.8036    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.1746    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    2.4888    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    1.0899   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    1.4486    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.0682    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.3003   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835   -0.9635    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -2.3098    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -2.1342   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -2.4435   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -0.9725   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -1.2178    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -2.5605    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -1.6788    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    0.7992   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    2.9164   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    2.5112    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    2.1221   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533    1.9675    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  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  6
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  6
 10 40  1  0
 10 41  1  0
 11 42  1  6
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,5alpha)-17-Oxoandrostan-3-yl hydrogen sulfate	ChEBI
(3b,5a)-17-Oxoandrostan-3-yl hydrogen sulfate	Generator
(3b,5a)-17-Oxoandrostan-3-yl hydrogen sulfuric acid	Generator
(3b,5a)-17-Oxoandrostan-3-yl hydrogen sulphate	Generator
(3b,5a)-17-Oxoandrostan-3-yl hydrogen sulphuric acid	Generator
(3beta,5alpha)-17-Oxoandrostan-3-yl hydrogen sulfuric acid	Generator
(3beta,5alpha)-17-Oxoandrostan-3-yl hydrogen sulphate	Generator
(3beta,5alpha)-17-Oxoandrostan-3-yl hydrogen sulphuric acid	Generator
(3Β,5α)-17-oxoandrostan-3-yl hydrogen sulfate	Generator
(3Β,5α)-17-oxoandrostan-3-yl hydrogen sulfuric acid	Generator
(3Β,5α)-17-oxoandrostan-3-yl hydrogen sulphate	Generator
(3Β,5α)-17-oxoandrostan-3-yl hydrogen sulphuric acid	Generator
Epiandrosterone sulfuric acid	Generator
Epiandrosterone sulphate	Generator
Epiandrosterone sulphuric acid	Generator
3β,5α)-3-(Sulfooxy)androstan-17-one	HMDB
3β-Hydroxy-5α-androstan-17-one 3-sulfate	HMDB
3β-Hydroxy-5α-androstan-17-one monosulfate	HMDB
3β-Hydroxy-5α-androstan-17-one sulfate	HMDB
3β-Sulfate-5α-androstan-17-one	HMDB
3beta,5alpha)-3-(Sulfooxy)androstan-17-one	HMDB
3beta-Hydroxy-5alpha-androstan-17-one 3-sulfate	HMDB
3beta-Hydroxy-5alpha-androstan-17-one monosulfate	HMDB
3beta-Hydroxy-5alpha-androstan-17-one sulfate	HMDB
3beta-Sulfate-5alpha-androstan-17-one	HMDB
Epiandrosterone 3beta-sulfate	HMDB
Epi-Androsterone sulfate	HMDB
Epiandrosterone 3β-sulfate	HMDB
Epiandrosterone sulfate	HMDB
Isoandrosterone sulfate	HMDB

Chemical Formula

C₁₉H₃₀O₅S

Average Molecular Weight

370.5

Monoisotopic Molecular Weight

370.18139524

IUPAC Name

[(1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

CAS Registry Number

977-35-5

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14-,15-,16-,18-,19-/m0/s1

InChI Key

ZMITXKRGXGRMKS-LUJOEAJASA-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
Androstane-skeleton
17-oxosteroid
Oxosteroid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

steroid sulfate (CHEBI:83040 )
17-oxo steroid (CHEBI:83040 )
androstanoid (CHEBI:83040 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 27355821)

Excreta

Biofluid or Excreta

Feces (PMID: 27543620)
Urine (HMDB: HMDB0062657)

Cellular substructure

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0062657)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0062657)

Source

Endogenous

Endogenous (HMDB: HMDB0062657)

Animal

Animal (HMDB: HMDB0062657)

Exogenous

Food

Food (HMDB: HMDB0062657)

Animal origin

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Lagomorph

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Poultry

Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)

Equine

Horse (FooDB: FOOD00378)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0062657)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0062657)

Lipid metabolism pathway (HMDB: HMDB0062657)

Cellular process

Cell signaling (HMDB: HMDB0062657)

Biochemical process

Lipid transport (HMDB: HMDB0062657)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0062657)

Molecular messenger

Signaling molecule (HMDB: HMDB0062657)

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	0.0048 g/l	ALOGPS
LogP	0.45	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.45	ALOGPS
logP	3.82	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.8 m³·mol⁻¹	ChemAxon
Polarizability	40.5 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
DarkChem	[M+H]+	188.25	31661259
DarkChem	[M-H]-	180.976	31661259
DeepCCS	[M-2H]-	223.654	30932474
DeepCCS	[M+Na]+	198.046	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	187.4	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	188.8	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.	7.34 minutes	32390414
Predicted by Siyang on May 30, 2022	17.9211 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.74 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2830.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	447.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	586.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	719.7 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	806.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1391.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	511.3 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	1684.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	385.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	474.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	295.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	379.2 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	48.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epiandrosterone sulfate	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)OS(O)(=O)=O	3214.2	Standard polar	33892256
Epiandrosterone sulfate	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)OS(O)(=O)=O	2906.0	Standard non polar	33892256
Epiandrosterone sulfate	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)OS(O)(=O)=O	3154.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epiandrosterone sulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3104.8	Semi standard non polar	33892256
Epiandrosterone sulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3016.3	Standard non polar	33892256
Epiandrosterone sulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3797.1	Standard polar	33892256
Epiandrosterone sulfate,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3074.9	Semi standard non polar	33892256
Epiandrosterone sulfate,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2848.6	Standard non polar	33892256
Epiandrosterone sulfate,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3829.1	Standard polar	33892256
Epiandrosterone sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3103.7	Semi standard non polar	33892256
Epiandrosterone sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3070.7	Standard non polar	33892256
Epiandrosterone sulfate,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3742.0	Standard polar	33892256
Epiandrosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	3329.3	Semi standard non polar	33892256
Epiandrosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	3337.2	Standard non polar	33892256
Epiandrosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	3919.5	Standard polar	33892256
Epiandrosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3332.0	Semi standard non polar	33892256
Epiandrosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3116.1	Standard non polar	33892256
Epiandrosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	3979.4	Standard polar	33892256
Epiandrosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3577.9	Semi standard non polar	33892256
Epiandrosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3609.4	Standard non polar	33892256
Epiandrosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3910.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epiandrosterone sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0198000000-4c5a7a41e009f264e2de	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epiandrosterone 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 - Epiandrosterone sulfate 10V, Positive-QTOF	splash10-00di-0049000000-3cadfd36eaaf2fc69cb2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiandrosterone sulfate 20V, Positive-QTOF	splash10-00di-0090000000-84d65540e664bb0f62a4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiandrosterone sulfate 40V, Positive-QTOF	splash10-03xr-2590000000-495c370c609ab6e362eb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiandrosterone sulfate 10V, Negative-QTOF	splash10-014i-0029000000-3188acd4a8b538e293d1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiandrosterone sulfate 20V, Negative-QTOF	splash10-0079-0092000000-00b2d0b50c0fd74a0b0d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiandrosterone sulfate 40V, Negative-QTOF	splash10-06zi-6090000000-6392ae6c8be227f3ff7c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiandrosterone sulfate 10V, Positive-QTOF	splash10-00di-0019000000-ed6f6b38f66a512fd98c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiandrosterone sulfate 20V, Positive-QTOF	splash10-0fk9-0292000000-16d0ae2e88a442fd375b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiandrosterone sulfate 40V, Positive-QTOF	splash10-052b-3920000000-49e4315f36f0eafbe6ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiandrosterone sulfate 10V, Negative-QTOF	splash10-014i-0009000000-0295bc1386cdfbdd92bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiandrosterone sulfate 20V, Negative-QTOF	splash10-014i-1009000000-4b958c48d4c246f8639b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiandrosterone sulfate 40V, Negative-QTOF	splash10-0002-9005000000-ccff0fd3b8b51e423206	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces

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)	Female	Normal	27355821	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034849

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

9929317

PDB ID

Not Available

ChEBI ID

83040

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Epiandrosterone sulfate (HMDB0062657)

MOL for HMDB0062657 (Epiandrosterone sulfate)

3D MOL for HMDB0062657 (Epiandrosterone sulfate)

3D SDF for HMDB0062657 (Epiandrosterone sulfate)

3D-SDF for HMDB0062657 (Epiandrosterone sulfate)

PDB for HMDB0062657 (Epiandrosterone sulfate)

3D PDB for HMDB0062657 (Epiandrosterone sulfate)

SMILES for HMDB0062657 (Epiandrosterone sulfate)

INCHI for HMDB0062657 (Epiandrosterone sulfate)

Structure for HMDB0062657 (Epiandrosterone sulfate)

3D Structure for HMDB0062657 (Epiandrosterone sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra