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CHEBI:190386 - 3alpha,7alpha,16alpha-Trihydroxy-5beta-cholestan-26-oic acid

Default Structure
ChEBI IDCHEBI:190386
ChEBI Name3alpha,7alpha,16alpha-Trihydroxy-5beta-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O5
Net Charge0
Average Mass450.660
Monoisotopic Mass450.33452
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@@]([H])([C@H](C)CCCC(C)C(=O)O)[C@H](O)C[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)24-22(30)14-20-23-19(9-11-27(20,24)4)26(3)10-8-18(28)12-17(26)13-21(23)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19+,20+,21-,22-,23-,24+,26+,27+/m1/s1
InChIKeyQZONSSHZQMQWEL-CQXSIBMESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) intestinal content (NCIT:C189653) MetaboLights (MTBLS4101) Strain: C57BL/6J  [EFO:0000606]
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,7alpha,16alpha-Trihydroxy-5beta-cholestan-26-oic acid (CHEBI:190386) is a bile acid (CHEBI:3098)
IUPAC Name 
(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Manual XrefsDatabases
113385518ChemSpider
LMST04030206LIPID MAPS