metabolite

Showing entry for Geranic acid

Identification

PhytoHub ID
PHUB001844
Name
Geranic acid
Systematic Name
Not Available
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
Similar Structures

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
19.52926424521865
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
5.057430681599353
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

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

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