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CHEBI:185313 - 1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholestan-26-oic acid

ChEBI IDCHEBI:185313
ChEBI Name1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O6
Net Charge0
Average Mass466.659
Monoisotopic Mass466.32944
SMILES[H][C@@]12C[C@H](O)C[C@@H](O)[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)18-8-9-19-24-20(13-23(31)27(18,19)4)26(3)16(11-21(24)29)10-17(28)12-22(26)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17+,18-,19+,20+,21-,22-,23+,24+,26+,27-/m1/s1
InChIKeyHQMODQLSLMTEGC-ZCPDKQAQSA-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)
1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholestan-26-oic acid (CHEBI:185313) is a bile acid (CHEBI:3098)
IUPAC Name 
(6R)-2-methyl-6-[(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-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
LMST04030047LIPID MAPS
4447309ChemSpider