3-methylhistidine
Showing entry for 3-methylhistidine
Identification
- PhytoHub ID
- PHUB002342
- Name
- 3-methylhistidine
- Systematic Name
- (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
- Synonyms
- (S)-2-Amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
- 3-Methyl-L-histidine
- H-His(3-Me)-OH
- L-3-Methylhistidine
- CAS Number
- 368-16-1
- Average Mass
- 169.184
- Monoisotopic Mass
- 169.085126606
- Chemical Formula
- C7H11N3O2
- IUPAC Name
- (2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
- InChI Key
- JDHILDINMRGULE-LURJTMIESA-N
- InChI Identifier
InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
- SMILES
[H][C@](N)(CC1=CN=CN1C)C(O)=O
- Structure
Structure for 3-methylhistidine
Calculated Properties
- Solubility (ALOGPS)
- 6.93e+00 g/l
- LogS (ALOGPS)
- -1.39
- LogP (ALOGPS)
- -2.89
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 81.14
- Refractivity
- 42.9557
- Polarizability
- 16.68724631038983
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 9.406155138702497
- pKa (strongest acidic)
- 1.9164297170788513
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 64969
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Amino acid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| L-Histidine | N-containing compounds | Amino acids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Amino acids, peptides, and analogues
- Direct Parent Name
- Histidine and derivatives
- Alternative Parent Names
- ["Amino acids", "Aralkylamines", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazolyl carboxylic acids and derivatives", "L-alpha-amino acids", "Monoalkylamines", "Monocarboxylic acids and derivatives", "N-substituted imidazoles", "Organic oxides", "Organopnictogen compounds"]
- External Descriptor Annotations
- ["L-histidine derivative", "non-proteinogenic L-alpha-amino acid"]
- Substituent Names
- ["Alpha-amino acid", "Amine", "Amino acid", "Aralkylamine", "Aromatic heteromonocyclic compound", "Azacycle", "Azole", "Carbonyl group", "Carboxylic acid", "Heteroaromatic compound", "Histidine or derivatives", "Hydrocarbon derivative", "Imidazole", "Imidazolyl carboxylic acid derivative", "L-alpha-amino acid", "Monocarboxylic acid or derivatives", "N-substituted imidazole", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found