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CHEBI:185756 - 3alpha,7alpha,12alpha,22-Tetrahydroxy-5beta-cholestan-26-oic acid

ChEBI IDCHEBI:185756
ChEBI Name3alpha,7alpha,12alpha,22-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)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)C(O)CCC(C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O6/c1-14(25(32)33)5-8-21(29)15(2)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)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+/m0/s1
InChIKeyMDFNVHMQCZHMCN-PQUODPOPSA-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,7alpha,12alpha,22-Tetrahydroxy-5beta-cholestan-26-oic acid (CHEBI:185756) is a bile acid (CHEBI:3098)
IUPAC Name 
(6S)-5-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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
4447305ChemSpider
LMST04030043LIPID MAPS