Neral
precursor
Showing entry for Neral
Identification
- PhytoHub ID
- PHUB000069
- Name
- Neral
- Systematic Name
- Not Available
- Synonyms
- Citral B
- Citral-cis
- CAS Number
- Not Available
- Average Mass
- 152.237
- Monoisotopic Mass
- 152.120115135
- Chemical Formula
- C10H16O
- IUPAC Name
- (2Z)-3,7-dimethylocta-2,6-dienal
- InChI Key
- WTEVQBCEXWBHNA-YFHOEESVSA-N
- InChI Identifier
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
- SMILES
CC(C)=CCC\C(C)=C/C=O
- Structure
Structure for Neral
Calculated Properties
- Solubility (ALOGPS)
- 4.00e-01 g/l
- LogS (ALOGPS)
- -2.58
- LogP (ALOGPS)
- 3.37
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 17.07
- Refractivity
- 50.12409999999999
- Polarizability
- 18.534750089209293
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.056096067340819
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- 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
- ["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
- External Descriptor Annotations
- ["Acyclic monoterpenoids", "Linear monoterpenes", "enal", "monoterpenoid"]
- Substituent Names
- ["Acyclic monoterpenoid", "Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000122 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000123 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000133 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005516 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005517 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005732 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006591 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006607 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006682 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007544 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007545 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007631 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007632 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007723 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008696 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008697 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show | |
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | 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