CHEBI:191040 - Eplerenone hydroxy acid

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ChEBI Name Eplerenone hydroxy acid
ChEBI ID CHEBI:191040
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H32O7
Net Charge 0
Average Mass 432.513
Monoisotopic Mass 432.21480
InChI InChI=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
InChIKey XNSDIIWFWKXZBT-VWBFHTRKSA-N
SMILES O1[C@@]23[C@]([C@]4([C@](C[C@@]12[H])([C@@](O)(CC4)CCC(O)=O)C)[H])([C@@H](CC=5[C@@]3(CCC(=O)C5)C)C(OC)=O)[H]
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in INS-1 cell (BTO:0002135). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
8045038 ChemSpider
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Registry Number Type Source
579484-30-3 CAS Registry Number ChemIDplus