CHEBI:68626 - valerenate

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ChEBI Name valerenate ChEBI ID CHEBI:68626 Definition A monocarboxylic acid anion that is the conjugate base of valerenic 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 Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C15H21O2 Net Charge -1 Average Mass 233.32600 Monoisotopic Mass 233.15470 InChI InChI=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 InChIKey FEBNTWHYQKGEIQ-SUKRRCERSA-M SMILES [H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\C=C(/C)C([O-])=O ChEBI Ontology Outgoing valerenate (CHEBI:68626) is a monocarboxylic acid anion (CHEBI:35757) valerenate (CHEBI:68626) is conjugate base of valerenic acid (CHEBI:9921) Incoming 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 Synonyms Sources (2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylate IUPAC valerenate UniProt Citation Type Source 22776156 PubMed citation SUBMITTER Last Modified 09 October 2012