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CHEBI:181389 - (5S,8R,9S,10S,13S,17R)-17-[(2S,3S,5R)-3-Hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

ChEBI IDCHEBI:181389
ChEBI Name(5S,8R,9S,10S,13S,17R)-17-[(2S,3S,5R)-3-Hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H48O2
Net Charge0
Average Mass416.690
Monoisotopic Mass416.36543
SMILES[H][C@@]12CC[C@@]3([H])C4CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24?,25+,26+,27+,28-/m1/s1
InChIKeyXGIZPVUTLMXXTK-VUBQVMJGSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(5S,8R,9S,10S,13S,17R)-17-[(2S,3S,5R)-3-Hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CHEBI:181389) is a bile acid (CHEBI:3098)
IUPAC Name 
(5S,8R,9S,10S,13S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Manual XrefsDatabases
C15797KEGG COMPOUND
30792024ChemSpider