EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168198 - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one

ChEBI IDCHEBI:168198
ChEBI Name(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H46O4
Net Charge0
Average Mass458.683
Monoisotopic Mass458.33961
SMILESC/C(=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC21C)C(C)C(C)C
InChIInChI=1S/C29H46O4/c1-17(2)20(5)18(3)14-19(4)22-8-9-23-24-15-25(31)29(33)16-21(30)10-11-27(29,7)28(24,32)13-12-26(22,23)6/h14-15,17,19-23,30,32-33H,8-13,16H2,1-7H3/b18-14+
InChIKeyMRERMGPPCLQIPD-NBVRZTHBSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one (CHEBI:168198) is a ergostanoid (CHEBI:50403)
IUPAC Name 
3,5,9-trihydroxy-10,13-dimethyl-17-[(E)-4,5,6-trimethylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Manual XrefsDatabases
HMDB0032669HMDB