Histamine
precursor
Showing entry for Histamine
Identification
- PhytoHub ID
- PHUB000777
- Name
- Histamine
- Systematic Name
- Not Available
- Synonyms
- 4-(2-Aminoethyl)imidazole
- 4-Imidazoleethylamine
- Beta-Aminoethylglyoxaline
- Ergamine
- CAS Number
- Not Available
- Average Mass
- 111.148
- Monoisotopic Mass
- 111.079647302
- Chemical Formula
- C5H9N3
- IUPAC Name
- 2-(1H-imidazol-4-yl)ethan-1-amine
- InChI Key
- NTYJJOPFIAHURM-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
- SMILES
NCCC1=CNC=N1
- Structure
Structure for Histamine
Calculated Properties
- Solubility (ALOGPS)
- 1.69e+02 g/l
- LogS (ALOGPS)
- 0.18
- LogP (ALOGPS)
- -0.69
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 54.699999999999996
- Refractivity
- 31.663399999999996
- Polarizability
- 12.084102082221335
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.576453109401491
- pKa (strongest acidic)
- 14.456615295256656
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 18295
- PubChem
- 774
- ChEBI
- 58432
- Chemistry Dashboard
- DTXSID4023125
- KNApSAcK
- C00001414
- MetaboLights
- MTBLC18295
- PeakForestCompound
- 000602
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Amines
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organonitrogen compounds
- Super-class
- Organic nitrogen compounds
- Sub-class
- Amines
- Direct Parent Name
- 2-arylethylamines
- Alternative Parent Names
- ["Aralkylamines", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazoles", "Monoalkylamines", "Organopnictogen compounds"]
- External Descriptor Annotations
- ["Biogenic amines", "Histamine", "aralkylamino compound", "imidazoles"]
- Substituent Names
- ["2-arylethylamine", "Aralkylamine", "Aromatic heteromonocyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Organoheterocyclic compound", "Organopnictogen compound", "Primary aliphatic amine"]
Spectra from Phytohub
Food Sources
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