3-methyl-DL-histidine
PubChem CID: 565965
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| Compound Synonyms | H-His(pi-Me)-OH, H-D-His(pi-Me)-OH, 2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid, CHEBI:70959, DTXSID30861904, 7212-31-9, 3,3-methylhistidine, 3-methyl-DL-histidine, H-N-3-Methyl-L-histidine, SCHEMBL28559, JDHILDINMRGULE-UHFFFAOYSA-N, AKOS014776824, LS-13302, PD099651, NS00014731, 2-amino-3-(3-methyl-4-imidazolyl)propanoic acid, 2-azanyl-3-(3-methylimidazol-4-yl)propanoic acid, A823378, Q27139214 |
|---|---|
| Topological Polar Surface Area | 81.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Description | 3-Methylhistidine is a product of peptide bond synthesis and methylation of actin and myosin. The measurement of 3-Methylhistidine provides an index of the rate of muscle protein breakdown. [HMDB]. 3-Methylhistidine is a biomarker for meat consumption, especially chicken. It is also a biomarker for the consumption of soy products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-3-(3-methylimidazol-4-yl)propanoic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | -3.3 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C7H11N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDHILDINMRGULE-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.569 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | -1.74 |
| Synonyms | (2S)-2-amino-3-(1-Methyl-1H-imidazol-5-yl)propanoate, (2S)-2-amino-3-(1-Methyl-1H-imidazol-5-yl)propanoic acid, 3-Methylhistidine, 3-N-Methyl-L-histidine, L-3-Methylhistidine, N-pros-Methyl-L-histidine, N(Pai)-methyl-L-histidine, N(pros)-Methyl-L-histidine, N3-Methyl-L-histidine, Pi-methyl-L-histidine, Tau-methyl-L-histidine, Tau-methylhistidine |
| Substituent Name | L-alpha-amino acid, Imidazolyl carboxylic acid derivative, Aralkylamine, Amino fatty acid, Fatty acyl, N-substituted imidazole, Heteroaromatic compound, Imidazole, Azole, Azacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Primary amine, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Carbonyl group, Amine, Aromatic heteromonocyclic compound |
| Compound Name | 3-methyl-DL-histidine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 169.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 169.085 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 169.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.0671258666666668 |
| Inchi | 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) |
| Smiles | CN1C=NC=C1CC(C(=O)O)N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients