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CHEBI:186605 - 3alpha,12alpha-Dihydroxy-5beta-cholest-24-en-26-oic acid

ChEBI IDCHEBI:186605
ChEBI Name3alpha,12alpha-Dihydroxy-5beta-cholest-24-en-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O4
Net Charge0
Average Mass432.645
Monoisotopic Mass432.32396
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)CC/C=C(\C)C(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)21-10-11-22-20-9-8-18-14-19(28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/b17-7+/t16-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKeyICPKBNNULRZCMH-SVJCOMFJSA-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,12alpha-Dihydroxy-5beta-cholest-24-en-26-oic acid (CHEBI:186605) is a cholanoid (CHEBI:36078)
IUPAC Name 
(E,6R)-6-[(3R,5R,8R,9S,10S,12S,13R,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]-2-methylhept-2-enoic acid
Manual XrefsDatabases
LMST04030143LIPID MAPS
4447380ChemSpider