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CHEBI:61305 - germacra-1(10),4,11(13)-trien-12-oic acid

ChEBI IDCHEBI:61305
ChEBI Namegermacra-1(10),4,11(13)-trien-12-oic acid
Stars
DefinitionA germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10, 4-5, and 11-13 positions, and by oxidation of the methyl group at position 12 to the corresponding carboxylic acid.
Last Modified3 October 2012
SubmitterGareth Owen
DownloadsMolfile
FormulaC15H22O2
Net Charge0
Average Mass234.339
Monoisotopic Mass234.16198
SMILESC=C(C(=O)O)[C@H]1C/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/b11-5+,12-8+/t14-/m1/s1
InChIKeyIBJVPIJUFFVDBS-JBMXZMKISA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
germacra-1(10),4,11(13)-trien-12-oic acid (CHEBI:61305) is a germacrane sesquiterpenoid (CHEBI:68588)
germacra-1(10),4,11(13)-trien-12-oic acid (CHEBI:61305) is a monocarboxylic acid (CHEBI:25384)
germacra-1(10),4,11(13)-trien-12-oic acid (CHEBI:61305) is conjugate acid of germacra-1(10),4,11(13)-trien-12-oate (CHEBI:61301)
Incoming Relation(s)
germacra-1(10),4,11(13)-trien-12-oate (CHEBI:61301) is conjugate base of germacra-1(10),4,11(13)-trien-12-oic acid (CHEBI:61305)
IUPAC Name 
2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
Synonym  Source
germacrene acidChEBI
Manual XrefsDatabases
CPD-9413MetaCyc
Registry NumbersSources
Reaxys:8922511Reaxys
Citations