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CHEBI:204696 - (12beta,15beta,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one

ChEBI IDCHEBI:204696
ChEBI Name(12beta,15beta,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O5
Net Charge0
Average Mass456.623
Monoisotopic Mass456.28757
SMILESC[C@H]([C@H]1OC(C)(C)[C@@H](C)[C@@H]1O)[C@H]1C[C@@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C
InChIInChI=1S/C28H40O5/c1-14(25-24(32)15(2)26(3,4)33-25)19-12-21(30)23-18-8-7-16-11-17(29)9-10-27(16,5)20(18)13-22(31)28(19,23)6/h7-8,11,14-15,19-22,24-25,30-32H,9-10,12-13H2,1-6H3/t14-,15-,19+,20-,21+,22+,24-,25+,27-,28-/m0/s1
InChIKeyFRSKOLKLHJBWOV-QCRCLYHDSA-N
Species of MetaboliteComponentSourceComments
Albatrellopsis confluens (ncbitaxon:2925186) - PubMed (25465923)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
(12beta,15beta,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one (CHEBI:204696) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(9R,10R,12R,13R,15R,17R)-12,15-dihydroxy-17-[(1S)-1-[(2R,3S,4S)-3-hydroxy-4,5,5-trimethyloxolan-2-yl]ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Manual XrefsDatabases
78441010ChemSpider