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CHEBI:91801 - (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

ChEBI IDCHEBI:91801
ChEBI Name(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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DownloadsMolfile
FormulaC24H34O5
Net Charge0
Average Mass402.531
Monoisotopic Mass402.24062
SMILESC[C@H](CCC(=O)O)[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C
InChIInChI=1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14?,16-,17?,18?,22?,23+,24-/m1/s1
InChIKeyOHXPGWPVLFPUSM-NDGTYXLASA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CHEBI:91801) is a bile acid (CHEBI:3098)
Manual XrefsDatabases
LSM-1701LINCS