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CHEBI:186956 - 3alpha,12alpha,22S-Trihydroxy-5beta-cholestan-26-oic acid

ChEBI IDCHEBI:186956
ChEBI Name3alpha,12alpha,22S-Trihydroxy-5beta-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O5
Net Charge0
Average Mass450.660
Monoisotopic Mass450.33452
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)[C@@H](O)CCC(C)C(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C27H46O5/c1-15(25(31)32)5-10-23(29)16(2)20-8-9-21-19-7-6-17-13-18(28)11-12-26(17,3)22(19)14-24(30)27(20,21)4/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15?,16-,17+,18+,19-,20+,21-,22-,23-,24-,26-,27+/m0/s1
InChIKeyNKHARVSPBOBBTD-SDYQWKDTSA-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,12alpha,22S-Trihydroxy-5beta-cholestan-26-oic acid (CHEBI:186956) is a bile acid (CHEBI:3098)
IUPAC Name 
(5S,6S)-6-[(3R,5R,8R,9S,10S,12S,13S,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methylheptanoic acid
Manual XrefsDatabases
113385515ChemSpider
LMST04030203LIPID MAPS