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CHEBI:85255 - geranyl acetoacetate

ChEBI IDCHEBI:85255
ChEBI Namegeranyl acetoacetate
Stars
DefinitionA monoterpenoid that is the carboxylic ester obtained by the formal condensation of geraniol with acetoacetic acid.
Last Modified17 March 2015
Submitternamrata
DownloadsMolfile
FormulaC14H22O3
Net Charge0
Average Mass238.327
Monoisotopic Mass238.15689
SMILESCC(=O)CC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8+
InChIKeyRYILZWKGLGVPOC-XYOKQWHBSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS90)
Roles Classification
Biological Role:
human blood serum metabolite  Any metabolite (endogenous or exogenous) found in human blood serum samples.
ChEBI Ontology
Outgoing Relation(s)
geranyl acetoacetate (CHEBI:85255) has functional parent acetoacetic acid (CHEBI:15344)
geranyl acetoacetate (CHEBI:85255) has functional parent geraniol (CHEBI:17447)
geranyl acetoacetate (CHEBI:85255) has role human blood serum metabolite (CHEBI:85234)
geranyl acetoacetate (CHEBI:85255) is a carboxylic ester (CHEBI:33308)
geranyl acetoacetate (CHEBI:85255) is a monoterpenoid (CHEBI:25409)
IUPAC Name 
(2E)-3,7-dimethylocta-2,6-dien-1-yl 3-oxobutanoate
Synonym  Source
acetoacetic acid-(3,7-dimethyl-octa-2,6-dienyl ester)ChEBI
Registry NumbersSources
Reaxys:1789343Reaxys
CAS:10032-00-5ChemIDplus