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CHEBI:68626 - valerenate

ChEBI IDCHEBI:68626
ChEBI Namevalerenate
Stars
DefinitionA monocarboxylic acid anion that is the conjugate base of valerenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified9 October 2012
SubmitterKAX
DownloadsMolfile
FormulaC15H21O2
Net Charge-1
Average Mass233.331
Monoisotopic Mass233.15470
SMILES[H][C@]12CCC(C)=C1[C@H](/C=C(\C)C(=O)[O-])CC[C@H]2C
InChIInChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/p-1/b11-8+/t9-,12+,13-/m1/s1
InChIKeyFEBNTWHYQKGEIQ-SUKRRCERSA-M
ChEBI Ontology
Outgoing Relation(s)
valerenate (CHEBI:68626) is a monocarboxylic acid anion (CHEBI:35757)
valerenate (CHEBI:68626) is conjugate base of valerenic acid (CHEBI:9921)
Incoming Relation(s)
valerenic acid (CHEBI:9921) is conjugate acid of valerenate (CHEBI:68626)
IUPAC Name 
(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate
Synonym  Source
(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylateIUPAC
UniProt Name  Source
valerenateUniProt
Citations