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M  END
> <ID>
CHEBI:35420

> <NAME>
pregnenolone sulfate

> <STAR>
3

> <SYNONYM>
pregnenolone sulfate; Pregnenolone sulfate; 5-pregnen-3beta-ol-20-one sulfate; (3beta)-3-(sulfooxy)pregn-5-en-20-one

> <IUPAC_NAME>
20-oxopregn-5-en-3beta-yl hydrogen sulfate

> <FORMULA>
C21H32O5S

> <MASS>
396.543

> <MONOISOTOPIC_MASS>
396.19705

> <CHARGE>
0

> <SMILES>
C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])[H])C

> <INCHI>
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHIKEY>
DIJBBUIOWGGQOP-QGVNFLHTSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2632294

> <CAS_REGISTRY_NUMBER>
1247-64-9

> <CHEMIDPLUS>
1247-64-9

> <KEGG_COMPOUND_ACCESSION>
C18044

> <PUBMED_CITATION>
20797618

$$$$