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CHEBI:204099 - Fomefficinol A

Default Structure
ChEBI IDCHEBI:204099
ChEBI NameFomefficinol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O5
Net Charge0
Average Mass500.720
Monoisotopic Mass500.35017
SMILESC[C@@H]1C[C@]2(OC[C@@]34[C@@H]1CC[C@@]3(C)C1=C(C[C@@H]4O)[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC1)OC(=O)[C@@H](C)[C@@H]2C
InChIInChI=1S/C31H48O5/c1-17-15-31(19(3)18(2)26(34)36-31)35-16-30-20(17)10-13-29(30,7)21-8-9-23-27(4,5)24(32)11-12-28(23,6)22(21)14-25(30)33/h17-20,23-25,32-33H,8-16H2,1-7H3/t17-,18+,19+,20-,23+,24-,25+,28-,29+,30+,31+/m1/s1
InChIKeyKZYMUMWRDHVBQQ-QQOUVJANSA-N
Species of MetaboliteComponentSourceComments
Fomes (ncbitaxon:40441) - PubMed (19182411)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
Fomefficinol A (CHEBI:204099) is a withanolide (CHEBI:74716)
IUPAC Name 
(1R,2S,3'S,4'S,5S,8R,10R,14S,17R,18R,20S)-2,8-dihydroxy-3',4',5,9,9,14,18-heptamethylspiro[21-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-4(13)-ene-20,5'-oxolane]-2'-one
Manual XrefsDatabases
78437093ChemSpider