CHEBI:175276 - 3a,4b,12a-Trihydroxy-5b-cholanoic acid

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ChEBI Name 3a,4b,12a-Trihydroxy-5b-cholanoic acid
ChEBI ID CHEBI:175276
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H40O5
Net Charge 0
Average Mass 408.579
Monoisotopic Mass 408.28757
InChI InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15?,16?,17?,18?,19+,20-,22+,23-,24+/m0/s1
InChIKey FRYVQXCDSBCDAU-IQXKVUNVSA-N
SMILES O[C@@H]1[C@]2(C(C3C([C@@]4(C(CC3)[C@@H](O)[C@H](O)CC4)C)C1)CCC2[C@H](CCC(O)=O)C)C
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 3a,4b,12a-Trihydroxy-5b-cholanoic acid (CHEBI:175276) is a bile acid (CHEBI:3098)
IUPAC Name
(4S)-4-[(3R,4R,10R,12S,13R)-3,4,12-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
HMDB0000330 HMDB
LMST04010077 LIPID MAPS
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