CHEBI:182100 - 3alpha,6beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3alpha,6beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
ChEBI ID CHEBI:182100
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(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1
InChIKey GCAHOAMXTYBLNZ-KKKVDMSXSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)C3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 3alpha,6beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid (CHEBI:182100) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-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
4446954 ChemSpider
LMST04010081 LIPID MAPS
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