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CHEBI:186772 - 3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-23E-cholestan-27-oic acid

ChEBI IDCHEBI:186772
ChEBI Name3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-23E-cholestan-27-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O6
Net Charge0
Average Mass464.643
Monoisotopic Mass464.31379
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/C=C/C(CO)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H44O6/c1-15(5-4-6-16(14-28)25(32)33)19-7-8-20-24-21(13-23(31)27(19,20)3)26(2)10-9-18(29)11-17(26)12-22(24)30/h4,6,15-24,28-31H,5,7-14H2,1-3H3,(H,32,33)/b6-4+/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyYMJUBWSBLMHBSR-KJNWYSPNSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-23E-cholestan-27-oic acid (CHEBI:186772) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(E,6R)-2-(hydroxymethyl)-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]hept-3-enoic acid
Manual XrefsDatabases
113385513ChemSpider
LMST04030200LIPID MAPS