EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:68650 - 1-deoxypentalenate

ChEBI IDCHEBI:68650
ChEBI Name1-deoxypentalenate
Stars
DefinitionA monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified16 October 2012
SubmitterKAX
DownloadsMolfile
FormulaC15H21O2
Net Charge-1
Average Mass233.331
Monoisotopic Mass233.15470
SMILES[H][C@@]12CC[C@@H](C)[C@@]13CC(C)(C)C[C@@]3([H])C=C2C(=O)[O-]
InChIInChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15-/m1/s1
InChIKeyDCFDRCCHOOORSB-DSKWVYQCSA-M
ChEBI Ontology
Outgoing Relation(s)
1-deoxypentalenate (CHEBI:68650) is a monocarboxylic acid anion (CHEBI:35757)
1-deoxypentalenate (CHEBI:68650) is conjugate base of 1-deoxypentalenic acid (CHEBI:68832)
Incoming Relation(s)
1-deoxypentalenic acid (CHEBI:68832) is conjugate acid of 1-deoxypentalenate (CHEBI:68650)
IUPAC Name 
(1R,3aR,5aS,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate
UniProt Name  Source
1-deoxypentalenateUniProt
Manual XrefsDatabases
CPD-13618MetaCyc
Citations