EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:220788 - 3alpha-hydroxy-7-ene-6,20-dione

ChEBI IDCHEBI:220788
ChEBI Name3alpha-hydroxy-7-ene-6,20-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H30O3
Net Charge0
Average Mass330.468
Monoisotopic Mass330.21949
SMILESCC(=O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h11,13,15-18,23H,4-10H2,1-3H3/t13-,15-,16+,17+,18-,20-,21-/m1/s1
InChIKeyITQQYFJOUPZZSQ-RNXNTLDPSA-N
Species of MetaboliteComponentSourceComments
Cladosporium (ncbitaxon:5498) - PubMed (28641456)
ChEBI Ontology
Outgoing Relation(s)
3alpha-hydroxy-7-ene-6,20-dione (CHEBI:220788) is a 20-oxo steroid (CHEBI:36885)
IUPAC Name 
(3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
Manual XrefsDatabases
65321345ChemSpider