CHEBI:70780 - 1-deoxy-11-oxopentalenate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-deoxy-11-oxopentalenate
ChEBI ID CHEBI:70780
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information
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Formula C15H19O3
Net Charge -1
Average Mass 247.30960
Monoisotopic Mass 247.13397
InChI InChI=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
InChIKey QNHNMKVZFMGGJB-LIEMUPCESA-M
SMILES [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C([O-])=O
ChEBI Ontology
Outgoing 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 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
Synonyms Sources
1-deoxy-11-ketopentalenate ChEBI
1-deoxy-11-oxopentalenate UniProt
Manual Xref Database
CPD-13625 MetaCyc
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16704250 PubMed citation SUBMITTER
Last Modified
29 October 2012