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CHEBI:185831 - 3,12-Dioxo-5beta-chol-6-en-24-oic Acid

ChEBI IDCHEBI:185831
ChEBI Name3,12-Dioxo-5beta-chol-6-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O4
Net Charge0
Average Mass386.532
Monoisotopic Mass386.24571
SMILES[H][C@@]12C=C[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])CC(=O)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-15,17-20H,4,7-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,23+,24-/m1/s1
InChIKeyQYRFTAHJXQIHPE-ZEZONBOOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3,12-Dioxo-5beta-chol-6-en-24-oic Acid (CHEBI:185831) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,8,9,11,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010351LIPID MAPS
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