CHEBI:178716 - 12alpha-Hydroxy-3-oxo-5beta-chol-9(11)-en-24-oic Acid

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ChEBI Name 12alpha-Hydroxy-3-oxo-5beta-chol-9(11)-en-24-oic Acid
ChEBI ID CHEBI:178716
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H36O4
Net Charge 0
Average Mass 388.548
Monoisotopic Mass 388.26136
InChI InChI=1S/C24H36O4/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/h13-15,17-19,21,26H,4-12H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,21+,23+,24-/m1/s1
InChIKey IUOBSXJKRQJWKZ-CWOLSPAPSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3(C([C@@]4([C@](CC3)(CC(=O)CC4)[H])C)=C1)[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 12alpha-Hydroxy-3-oxo-5beta-chol-9(11)-en-24-oic Acid (CHEBI:178716) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(5R,8S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4447202 ChemSpider
LMST04010369 LIPID MAPS
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