Geranic acid (trans-)
precursor
Showing entry for Geranic acid (trans-)
Identification
- PhytoHub ID
- PHUB000043
- Name
- Geranic acid (trans-)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- 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
Structure for Geranic acid (trans-)
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
External Links
- ChEBI
- 67264
- PubChem
- 5275520
- Chemistry Dashboard
- DTXSID10109997
- MetaboLights
- MTBLC67264
- FooDB (Compounds)
- FDB021853
- PeakForestCompound
- 000038
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", "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 Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show |
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