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CHEBI:184528 - (22R)-3alpha,7alpha,22-Trihydroxy-5beta-cholan-24-oic Acid

Default Structure
ChEBI IDCHEBI:184528
ChEBI Name(22R)-3alpha,7alpha,22-Trihydroxy-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O5
Net Charge0
Average Mass408.579
Monoisotopic Mass408.28757
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)[C@H](O)CC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H40O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,19+,20+,22-,23-,24+/m0/s1
InChIKeyIPSHXEXQGICLQN-IDIMTOGTSA-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)
(22R)-3alpha,7alpha,22-Trihydroxy-5beta-cholan-24-oic Acid (CHEBI:184528) is a bile acid (CHEBI:3098)
IUPAC Name 
(3R,4S)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxypentanoic acid
Manual XrefsDatabases
4446969ChemSpider
LMST04010100LIPID MAPS