CHEBI:166721 - 7,12-Dioxo-5beta-cholan-24-oic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 7,12-Dioxo-5beta-cholan-24-oic acid
ChEBI ID CHEBI:166721
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(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKey WHQYZHCEDYYAAN-CFXISUNGSA-N
SMILES O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(CCCC4)[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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 7,12-Dioxo-5beta-cholan-24-oic acid (CHEBI:166721) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4447004 ChemSpider
LMST04010140 LIPID MAPS
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