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CHEBI:182016 - (6R)-6-[(3R,5S,7R,10S,13R)-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

ChEBI IDCHEBI:182016
ChEBI Name(6R)-6-[(3R,5S,7R,10S,13R)-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
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O4
Net Charge0
Average Mass434.661
Monoisotopic Mass434.33961
SMILES[H][C@]12CC(O)C3C4CCC([C@H](C)CCCC(C)C(=O)O)[C@@]4(C)CCC3[C@@]1(C)CC[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-UXWKXQMKSA-N
ChEBI Ontology
Outgoing Relation(s)
(6R)-6-[(3R,5S,7R,10S,13R)-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 (CHEBI:182016) is a cholanoid (CHEBI:36078)
IUPAC Name 
(6R)-6-[(3R,5S,7R,10S,13R)-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
C04554KEGG COMPOUND
389337ChemSpider