CHEBI:195459 - 3-hydroxypregnane-5,7-dien-20-one

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3-hydroxypregnane-5,7-dien-20-one
ChEBI ID CHEBI:195459
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H30O2
Net Charge 0
Average Mass 314.469
Monoisotopic Mass 314.22458
InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,15,17-19,23H,6-12H2,1-3H3/t15?,17-,18+,19+,20+,21-/m1/s1
InChIKey QTVNPWWLYMFLEI-JOHQXWBISA-N
SMILES OC1CC=2[C@@]([C@@]3(C([C@]4([C@@]([C@H](CC4)C(=O)C)(CC3)C)[H])=CC2)[H])(CC1)C
ChEBI Ontology
Outgoing 3-hydroxypregnane-5,7-dien-20-one (CHEBI:195459) is a 20-oxo steroid (CHEBI:36885)
IUPAC Name
1-[(9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Manual Xref Database
19974708 ChemSpider
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