Nerol
precursor
Showing entry for Nerol
Identification
- PhytoHub ID
- PHUB000070
- Name
- Nerol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- (2Z)-3,7-dimethylocta-2,6-dien-1-ol
- InChI Key
- GLZPCOQZEFWAFX-YFHOEESVSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
- SMILES
CC(C)=CCC\C(C)=C/CO
- Structure
Structure for Nerol
Calculated Properties
- Solubility (ALOGPS)
- 1.37e+00 g/l
- LogS (ALOGPS)
- -2.05
- LogP (ALOGPS)
- 2.89
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 20.23
- Refractivity
- 51.1821
- Polarizability
- 19.273539837836147
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.2170474067293595
- pKa (strongest acidic)
- 16.330024218725743
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 29452
- ChEBI
- 17447
- PubChem
- 643820
- Chemistry Dashboard
- DTXSID3026728
- KNApSAcK
- C00000855
- MetaboLights
- MTBLC29452
- FooDB (Compounds)
- FDB014945
- PeakForestCompound
- 000063
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
- ["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
- External Descriptor Annotations
- ["3,7-dimethylocta-2,6-dien-1-ol", "Acyclic monoterpenoids", "Linear monoterpenes"]
- Substituent Names
- ["Acyclic monoterpenoid", "Alcohol", "Aliphatic acyclic compound", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000120 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000121 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000248 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000321 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP003419 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005514 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005515 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005792 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005799 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006595 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006609 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007383 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007542 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007553 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007562 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007633 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007634 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007722 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007933 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008375 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008377 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008386 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
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