metabolite

Showing entry for Geranic acid

Identification

PhytoHub ID
PHUB001844
Name
Geranic acid
Synonyms
  • 3,8-dimethyl-2,6-octadienedioic acid
CAS Number
Not Available
Average Mass
168.236
Monoisotopic Mass
168.115029755
Chemical Formula
C10H16O2
IUPAC Name
geranic acid
InChI Key
ZHYZQXUYZJNEHD-VQHVLOKHSA-N
InChI Identifier
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
SMILES
CC(C)=CCC\C(C)=C\C(O)=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.22e+00 g/l
LogS (ALOGPS)
-2.14
LogP (ALOGPS)
2.72
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
37.3
Refractivity
51.049499999999995
Polarizability
19.525779959869926
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
5.2570869216140945
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Precursor Taxonomy

PrecursorFamilyClassSub-class
GeraniolTerpenoidsMonoterpenoidsNot AvailableShow Precursor
Citral (E)TerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
GeraniolGrapeFruit, Berries PublicationsShow
GeraniolGrape wineBeverages, Alcoholic PublicationsShow
GeraniolLicheeFruit, Tropical fruits PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Geraniol Geranic acidNot AvailableNot AvailableC10H16O2168.115029755
Citral (E) Geranic acidNot AvailableNot AvailableC10H16O2168.115029755
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