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CHEBI:186752 - 3alpha-Hydroxy-5beta-cholest-24-en-26-oic acid

ChEBI IDCHEBI:186752
ChEBI Name3alpha-Hydroxy-5beta-cholest-24-en-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O3
Net Charge0
Average Mass416.646
Monoisotopic Mass416.32905
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17,19-24,28H,5-6,8-16H2,1-4H3,(H,29,30)/b18-7+/t17-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeySNPWCSWYZDJTND-CXNKPBRXSA-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-cholest-24-en-26-oic acid (CHEBI:186752) is a bile acid (CHEBI:3098)
IUPAC Name 
(E,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Manual XrefsDatabases
LMST04030145LIPID MAPS
4447381ChemSpider