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CHEBI:186610 - 3alpha-Hydroxy-5beta-chola-8(14),11-dien-24-oic Acid

ChEBI IDCHEBI:186610
ChEBI Name3alpha-Hydroxy-5beta-chola-8(14),11-dien-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O3
Net Charge0
Average Mass372.549
Monoisotopic Mass372.26645
SMILES[H][C@]12CCC3=C4CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)C=C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h11,13,15-17,19,21,25H,4-10,12,14H2,1-3H3,(H,26,27)/t15-,16-,17-,19-,21+,23+,24-/m1/s1
InChIKeyYBJJCKIGXYAVGR-XRFOOGGDSA-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)
3alpha-Hydroxy-5beta-chola-8(14),11-dien-24-oic Acid (CHEBI:186610) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5R,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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