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

ChEBI IDCHEBI:197283
ChEBI Name3alpha-Hydroxy-11,12-dioxo-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O5
Net Charge0
Average Mass404.547
Monoisotopic Mass404.25627
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)C(=O)C(=O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=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
InChIKeySEZLNRUVZLAGRP-BJBITYLUSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
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
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4447222ChemSpider
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