CHEBI:197283 - 3alpha-Hydroxy-11,12-dioxo-5beta-cholan-24-oic Acid

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ChEBI Name 3alpha-Hydroxy-11,12-dioxo-5beta-cholan-24-oic Acid
ChEBI ID CHEBI:197283
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H36O5
Net Charge 0
Average Mass 404.547
Monoisotopic Mass 404.25627
InChI InChI=1S/C24H36O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,23+,24-/m1/s1
InChIKey SEZLNRUVZLAGRP-BJBITYLUSA-N
SMILES O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1=O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
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 3alpha-Hydroxy-11,12-dioxo-5beta-cholan-24-oic Acid (CHEBI:197283) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11,12-dioxo-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4447222 ChemSpider
LMST04010390 LIPID MAPS
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