EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:193541 - 7alpha,12alpha-Dihydroxy-5beta-chol-3-en-24-oic Acid

ChEBI IDCHEBI:193541
ChEBI Name7alpha,12alpha-Dihydroxy-5beta-chol-3-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O4
Net Charge0
Average Mass390.564
Monoisotopic Mass390.27701
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)[C@@H](O)C[C@]1([H])[C@@]3(C)CCC=C[C@@]3([H])C[C@@H](O)[C@@]21[H]
InChIInChI=1S/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h4,6,14-20,22,25-26H,5,7-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKeyAIBUGMOPZPLNNP-QLEQUTGBSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS5335)
ChEBI Ontology
Outgoing Relation(s)
7alpha,12alpha-Dihydroxy-5beta-chol-3-en-24-oic Acid (CHEBI:193541) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010226LIPID MAPS
4447072ChemSpider