CHEBI:189900 - Polyporusterone 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 Polyporusterone C
ChEBI ID CHEBI:189900
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H44O6
Net Charge 0
Average Mass 476.654
Monoisotopic Mass 476.31379
InChI InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3/t15?,16-,18-,20+,21-,22-,23?,24+,25+,26+,27+,28+/m0/s1
InChIKey XOSHHFGXQBEREG-ZTBSBOJQSA-N
SMILES O[C@]12[C@@]([C@@]([C@@](O)([C@@H]3OC3C(C(C)C)C)C)(CC1)[H])(CC[C@@]4([C@@]5([C@@](C[C@@H](O)[C@@H](O)C5)(C(=O)C=C24)[H])C)[H])C
Metabolite of Species Details
marine plankton environmental sample (NCBI:txid632957) Found in endometabolome See: MetaboLights Study
ChEBI Ontology
Outgoing Polyporusterone C (CHEBI:189900) is a cholestanoid (CHEBI:50401)
IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R)-3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Manual Xref Database
23316704 ChemSpider
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