Ketcher 10141612012D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:83040

> <NAME>
epiandrosterone sulfate

> <DEFINITION>
A steroid sulfate that is the 3-sulfate of epiandrosterone.

> <STAR>
3

> <SYNONYM>
(3beta,5alpha)-17-oxoandrostan-3-yl hydrogen sulfate

> <IUPAC_NAME>
17-oxo-5alpha-androstan-3beta-yl hydrogen sulfate

> <FORMULA>
C19H30O5S

> <MASS>
370.505

> <MONOISOTOPIC_MASS>
370.18140

> <CHARGE>
0

> <SMILES>
C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]

> <INCHI>
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

> <INCHIKEY>
ZMITXKRGXGRMKS-LUJOEAJASA-N

> <REAXYS_REGISTRY_NUMBER>
2225705

> <PUBMED_CITATION>
11711114; 1926228; 2171821; 8987136

$$$$