CHEBI:178706 - 12alpha-Hydroxy-3-oxochol-4-en-24-oic Acid

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ChEBI Name 12alpha-Hydroxy-3-oxochol-4-en-24-oic Acid
ChEBI ID CHEBI:178706
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
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/h12,14,17-21,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKey BGHDKUPKUZDVRW-QUPGBHKMSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 12alpha-Hydroxy-3-oxochol-4-en-24-oic Acid (CHEBI:178706) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4447083 ChemSpider
LMST04010240 LIPID MAPS
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