CHEBI:166718 - 3-Oxochola-1,4,6-trien-24-oic acid

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ChEBI Name 3-Oxochola-1,4,6-trien-24-oic acid
ChEBI ID CHEBI:166718
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H32O3
Net Charge 0
Average Mass 368.517
Monoisotopic Mass 368.23514
InChI InChI=1S/C24H32O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,10,12,14-15,18-21H,4,7-9,11,13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey GFECBJJQSLNADT-IHMUCKAYSA-N
SMILES O=C1C=C2[C@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(C=C2)[H])[H])(C)C=C1
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 3-Oxochola-1,4,6-trien-24-oic acid (CHEBI:166718) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4447259 ChemSpider
LMST04010429 LIPID MAPS
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