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CHEBI:181916 - 4-[(3R,5S,7R)-3,7-Dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

ChEBI IDCHEBI:181916
ChEBI Name4-[(3R,5S,7R)-3,7-Dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILES[H][C@]12CC(O)C3C4CCC(C(C)CCC(=O)O)C4(C)C(=O)CC3C1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19?,22?,23?,24?/m0/s1
InChIKeyMIHNUBCEFJLAGN-GJYOVDJPSA-N
ChEBI Ontology
Outgoing Relation(s)
4-[(3R,5S,7R)-3,7-Dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CHEBI:181916) is a cholanoid (CHEBI:36078)
IUPAC Name 
4-[(3R,5S,7R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
388573ChemSpider
C01292KEGG COMPOUND