EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230876 - 2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid

ChEBI IDCHEBI:230876
ChEBI Name2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H33NO2
Net Charge0
Average Mass391.555
Monoisotopic Mass391.25113
SMILESCC12CCC(CC(=O)O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12
InChIInChI=1S/C26H33NO2/c1-25-11-9-17(15-24(28)29)14-19(25)5-6-20-22-8-7-21(18-4-3-13-27-16-18)26(22,2)12-10-23(20)25/h3-5,7,13,16-17,20,22-23H,6,8-12,14-15H2,1-2H3,(H,28,29)
InChIKeyXVUVTBXRRNCXAB-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
2-[(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid (CHEBI:230876) is a androstanoid (CHEBI:50402)
IUPAC Name 
2-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)acetic acid
Manual XrefsDatabases
HMDB0257657HMDB