N-caprylhistamine
precursor
Showing entry for N-caprylhistamine
Identification
- PhytoHub ID
- PHUB002327
- Name
- N-caprylhistamine
- Systematic Name
- Not Available
- Synonyms
- HmC8
- CAS Number
- Not Available
- Average Mass
- 237.347
- Monoisotopic Mass
- 237.184112373
- Chemical Formula
- C13H23N3O
- IUPAC Name
- N-[2-(1H-imidazol-4-yl)ethyl]octanamide
- InChI Key
- XNRGJMFNTYWHNR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C13H23N3O/c1-2-3-4-5-6-7-13(17)15-9-8-12-10-14-11-16-12/h10-11H,2-9H2,1H3,(H,14,16)(H,15,17)
- SMILES
CCCCCCCC(=O)NCCC1=CNC=N1
- Structure
Structure for N-caprylhistamine
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 9
- Polar Surface Area
- 57.78
- Refractivity
- 68.7391
- Polarizability
- 28.806234306549754
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 6.5500147091912035
- pKa (strongest acidic)
- 13.101399781181621
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Fatty Acyls
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Fatty amides
- Direct Parent Name
- N-acyl amines
- Alternative Parent Names
- ["Azacyclic compounds", "Carbonyl compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazoles", "Organic oxides", "Organonitrogen compounds", "Secondary carboxylic acid amides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aromatic heteromonocyclic compound", "Azacycle", "Azole", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "N-acyl-amine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Secondary carboxylic acid amide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Tomato | Vegetables, Fruit vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N-caprylhistamine | N-caprylhistamine glucuronide | human | urine | host metabolism | Not Available | Not Available | Not Available | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|