precursor

Showing entry for Geranoate (trans-methyl)

Identification

PhytoHub ID
PHUB000046
Name
Geranoate (trans-methyl)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
182.263
Monoisotopic Mass
182.13067982
Chemical Formula
C11H18O2
IUPAC Name
methyl (2E)-3,7-dimethylocta-2,6-dienoate
InChI Key
ACOBBFVLNKYODD-CSKARUKUSA-N
InChI Identifier
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
SMILES
COC(=O)\C=C(/C)CCC=C(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.76e-01 g/l
LogS (ALOGPS)
-2.69
LogP (ALOGPS)
3.67
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
26.3
Refractivity
55.818599999999996
Polarizability
21.88338568851474
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.794097333724184
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

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", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Methyl esters", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
Not Available
Substituent Names
["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Methyl ester", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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