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CHEBI:184945 - (23R)-3alpha,5beta,7alpha,23-Tetrahydroxycholan-24-oic Acid

ChEBI IDCHEBI:184945
ChEBI Name(23R)-3alpha,5beta,7alpha,23-Tetrahydroxycholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O6
Net Charge0
Average Mass424.578
Monoisotopic Mass424.28249
SMILES[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)C[C@@H](O)C(=O)O)[C@]1([H])[C@H](O)C[C@]1(O)C[C@H](O)CC[C@@]12C
InChIInChI=1S/C24H40O6/c1-13(10-18(26)21(28)29)15-4-5-16-20-17(7-8-22(15,16)2)23(3)9-6-14(25)11-24(23,30)12-19(20)27/h13-20,25-27,30H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17+,18-,19-,20+,22-,23-,24-/m1/s1
InChIKeyHWMAQRANSTVMQX-BVOOHUNKSA-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)
(23R)-3alpha,5beta,7alpha,23-Tetrahydroxycholan-24-oic Acid (CHEBI:184945) is a bile acid (CHEBI:3098)
IUPAC Name 
(2R,4R)-2-hydroxy-4-[(3R,5R,7R,8S,9S,10R,13R,14S,17R)-3,5,7-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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4447251ChemSpider
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