CHEBI:166700 - 12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acid

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ChEBI Name 12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acid
ChEBI ID CHEBI:166700
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H38O4
Net Charge 0
Average Mass 390.564
Monoisotopic Mass 390.27701
InChI InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21-,23+,24-/m1/s1
InChIKey WMUMZOAFCDOTRW-RXTDITKTSA-N
SMILES O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(CC(=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 12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acid (CHEBI:166700) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(5R,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
136096 ChemSpider
LMST04010157 LIPID MAPS
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Registry Number Type Source
136892-43-8 CAS Registry Number ChemIDplus