CHEBI:197117 - 3,7,23-Trioxo-5beta-cholan-24-oic Acid

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ChEBI Name 3,7,23-Trioxo-5beta-cholan-24-oic Acid
ChEBI ID CHEBI:197117
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H34O5
Net Charge 0
Average Mass 402.531
Monoisotopic Mass 402.24062
InChI InChI=1S/C24H34O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-14,16-18,21H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,21+,23+,24-/m1/s1
InChIKey YRDDZRGJIYRFQD-OWRWMAFVSA-N
SMILES O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC(=O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]
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 3,7,23-Trioxo-5beta-cholan-24-oic Acid (CHEBI:197117) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxopentanoic acid
Manual Xrefs Databases
4447180 ChemSpider
LMST04010345 LIPID MAPS
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