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CHEBI:50159 - canrenoate

ChEBI IDCHEBI:50159
ChEBI Namecanrenoate
Stars
Last Modified19 June 2008
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC22H29O4
Net Charge-1
Average Mass357.470
Monoisotopic Mass357.20713
SMILES[H][C@@]12C=CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@](O)(CCC(=O)[O-])CC[C@@]21[H]
InChIInChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/p-1/t16-,17+,18+,20+,21+,22-/m1/s1
InChIKeyPBKZPPIHUVSDNM-WNHSNXHDSA-M
ChEBI Ontology
Outgoing Relation(s)
canrenoate (CHEBI:50159) is a steroid acid anion (CHEBI:50160)
canrenoate (CHEBI:50159) is conjugate base of canrenoic acid (CHEBI:50156)
Incoming Relation(s)
canrenoic acid (CHEBI:50156) is conjugate acid of canrenoate (CHEBI:50159)
IUPAC Name 
17β-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oate
Synonym  Source
3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoateIUPAC
Registry NumbersSources
Beilstein:6282718Beilstein