CHEBI:166719 - 5alpha-Cholanic acid-3,6-dione

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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 5alpha-Cholanic acid-3,6-dione
ChEBI ID CHEBI:166719
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(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20-,23-,24-/m1/s1
InChIKey AWINBLVINXVKTE-DLKBGQMWSA-N
SMILES O=C1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CCC(=O)C2)C)[H]
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 5alpha-Cholanic acid-3,6-dione (CHEBI:166719) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4447001 ChemSpider
LMST04010135 LIPID MAPS
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