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
(2E)-3,7-dimethylocta-2,6-dienoic 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

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

Taxonomy as Metabolite

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Medium-chain fatty acids", "Methyl-branched fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Unsaturated fatty acids"]
External Descriptor Annotations
["Unsaturated fatty acids", "alpha,beta-unsaturated monocarboxylic acid", "methyl-branched fatty acid", "monoterpenoid", "polyunsaturated fatty acid"]
Substituent Names
["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Medium-chain fatty acid", "Methyl-branched fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

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

Metabolism

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

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back