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CHEBI:184605 - 1,3,7-Trioxo-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:184605
ChEBI Name1,3,7-Trioxo-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O5
Net Charge0
Average Mass402.531
Monoisotopic Mass402.24062
SMILES[H][C@@]12CC(=O)CC(=O)[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])C(=O)C2
InChIInChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23-,24+/m1/s1
InChIKeyVPDKHLKMMUNLNL-QKIUUDMISA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
1,3,7-Trioxo-5beta-cholan-24-oic Acid (CHEBI:184605) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-1,3,7-trioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
4447100ChemSpider
LMST04010259LIPID MAPS