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CHEBI:187934 - 3alpha-Hydroxy-5beta-cholestan-26-oic acid

ChEBI IDCHEBI:187934
ChEBI Name3alpha-Hydroxy-5beta-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O3
Net Charge0
Average Mass418.662
Monoisotopic Mass418.34470
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCCC(C)C(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C27H46O3/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/h17-24,28H,5-16H2,1-4H3,(H,29,30)/t17-,18?,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyGMTQWYNNGJJVNK-ZNTRHNSMSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
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-cholestan-26-oic acid (CHEBI:187934) is a bile acid (CHEBI:3098)
IUPAC Name 
(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-methylheptanoic acid
Manual XrefsDatabases
LMST04030054LIPID MAPS
4447315ChemSpider