CHEBI:185748 - 3alpha,12alpha,16alpha-Trihydroxy-5beta-cholan-24-oic Acid

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ChEBI Name 3alpha,12alpha,16alpha-Trihydroxy-5beta-cholan-24-oic Acid
ChEBI ID CHEBI:185748
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H40O5
Net Charge 0
Average Mass 408.579
Monoisotopic Mass 408.28757
InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)22-19(26)11-18-16-6-5-14-10-15(25)8-9-23(14,2)17(16)12-20(27)24(18,22)3/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey ZUZXRORWWYAGIY-PGHAKIONSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(C[C@@H](O)[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3alpha,12alpha,16alpha-Trihydroxy-5beta-cholan-24-oic Acid (CHEBI:185748) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(3R,5R,8R,9S,10S,12S,13S,14S,16R,17R)-3,12,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4446978 ChemSpider
LMST04010111 LIPID MAPS
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