CHEBI:223390 - Gymnasterone C

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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 Gymnasterone C
ChEBI ID CHEBI:223390
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H40O2
Net Charge 0
Average Mass 408.626
Monoisotopic Mass 408.30283
InChI InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,21,23-24,29H,11-14,16H2,1-6H3/b8-7+/t18-,19+,21-,23-,24+,27-,28+/m0/s1
InChIKey XRXZKBAAJAKIMB-AXOAYYPZSA-N
SMILES O=C1C2=C3C=CC4=C[C@@H](O)CC[C@@]4([C@H]3CC[C@]2(C)[C@H](C1)[C@@H](/C=C/[C@@H](C(C)C)C)C)C
Metabolite of Species Details
Gymnascella dankaliensis (NCBI:txid166389) See: PubMed
ChEBI Ontology
Outgoing Gymnasterone C (CHEBI:223390) is a ergostanoid (CHEBI:50403)
IUPAC Name
(3S,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-15-one
Manual Xref Database
23076737 ChemSpider
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