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CHEBI:191040 - Eplerenone hydroxy acid

ChEBI IDCHEBI:191040
ChEBI NameEplerenone hydroxy acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H32O7
Net Charge0
Average Mass432.513
Monoisotopic Mass432.21480
SMILES[H][C@@]12CC[C@@](O)(CCC(=O)O)[C@@]1(C)C[C@@]1([H])O[C@@]13[C@@]2([H])[C@H](C(=O)OC)CC1=CC(=O)CC[C@@]13C
InChIInChI=1S/C24H32O7/c1-21-7-4-14(25)10-13(21)11-15(20(28)30-3)19-16-5-8-23(29,9-6-18(26)27)22(16,2)12-17-24(19,21)31-17/h10,15-17,19,29H,4-9,11-12H2,1-3H3,(H,26,27)/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
InChIKeyXNSDIIWFWKXZBT-VWBFHTRKSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) INS-1 cell (BTO:0002135) MetaboLights (MTBLS3963)
ChEBI Ontology
Outgoing Relation(s)
Eplerenone hydroxy acid (CHEBI:191040) is a oxacycle (CHEBI:38104)
IUPAC Name 
3-[(1R,2S,9R,10R,11S,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
Manual XrefsDatabases
8045038ChemSpider
Registry NumbersSources
CAS:579484-30-3ChemIDplus