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CHEBI:166747 - 3beta,7beta-Dihydroxy-5beta-cholestan-26-oic acid

ChEBI IDCHEBI:166747
ChEBI Name3beta,7beta-Dihydroxy-5beta-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O4
Net Charge0
Average Mass434.661
Monoisotopic Mass434.33961
SMILES[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[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/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19+,20-,21+,22+,23+,24+,26+,27-/m1/s1
InChIKeyITZYGDKGRKKBSN-ZDRKPDAQSA-N
ChEBI Ontology
Outgoing Relation(s)
3beta,7beta-Dihydroxy-5beta-cholestan-26-oic acid (CHEBI:166747) is a cholanoid (CHEBI:36078)
IUPAC Name 
(6R)-6-[(3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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-methylheptanoic acid
Manual XrefsDatabases
4447318ChemSpider
LMST04030057LIPID MAPS