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CHEBI:70780 - 1-deoxy-11-oxopentalenate

ChEBI IDCHEBI:70780
ChEBI Name1-deoxy-11-oxopentalenate
Stars
DefinitionA 5-oxo monocarboxylic acid anion that is the conjugate base of 1-deoxy-11-oxopentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified29 October 2012
SubmitterKAX
DownloadsMolfile
FormulaC15H19O3
Net Charge-1
Average Mass247.314
Monoisotopic Mass247.13397
SMILES[H][C@@]12CC(=O)[C@@H](C)[C@@]13CC(C)(C)C[C@@]3([H])C=C2C(=O)[O-]
InChIInChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15-/m1/s1
InChIKeyQNHNMKVZFMGGJB-LIEMUPCESA-M
ChEBI Ontology
Outgoing Relation(s)
1-deoxy-11-oxopentalenate (CHEBI:70780) is a 5-oxo monocarboxylic acid anion (CHEBI:35975)
1-deoxy-11-oxopentalenate (CHEBI:70780) is conjugate base of 1-deoxy-11-oxopentalenic acid (CHEBI:70797)
Incoming Relation(s)
1-deoxy-11-oxopentalenic acid (CHEBI:70797) is conjugate acid of 1-deoxy-11-oxopentalenate (CHEBI:70780)
IUPAC Name 
(1S,3aR,5aS,8aR)-1,7,7-trimethyl-2-oxo-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate
Synonym  Source
1-deoxy-11-ketopentalenateChEBI
UniProt Name  Source
1-deoxy-11-oxopentalenateUniProt
Manual XrefsDatabases
CPD-13625MetaCyc
Citations