EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:178595 - 3beta,5alpha,9alpha-trihydroxycholesta-7,14-dien-6-one

ChEBI IDCHEBI:178595
ChEBI Name3beta,5alpha,9alpha-trihydroxycholesta-7,14-dien-6-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O4
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILES[H][C@]1([C@H](C)CCCC(C)C)CC=C2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C
InChIInChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h10,15,17-20,28,30-31H,6-9,11-14,16H2,1-5H3/t18-,19+,20-,24-,25-,26-,27+/m1/s1
InChIKeyLWZRFRLSISCLQC-LOVAIWNMSA-N
ChEBI Ontology
Outgoing Relation(s)
3beta,5alpha,9alpha-trihydroxycholesta-7,14-dien-6-one (CHEBI:178595) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3S,5R,9R,10R,13R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-one
Manual XrefsDatabases
LMST01010261LIPID MAPS