Record Information
Version1.0
Creation date2010-04-08 22:10:00 UTC
Update date2017-10-04 21:54:03 UTC
Primary IDFDB012119
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-1-Methylhistidine
DescriptionProtein metabolite; formed mainly by methylation of histidine residues in muscle actin and myosin. Urinary excretion levels used as an index of muscle protein breakdown. 1-Methylhistidine is a biomarker for the consumption of meat, especially red meat
CAS Number332-80-9
Structure
Thumb
Synonyms
SynonymSource
(2S)-2-amino-3-(1-Methyl-1H-imidazol-4-yl)propanoateGenerator
(2S)-2-Amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acidbiospider
1 MethylhistidineHMDB
1-Methyl histidinebiospider
1-Methyl-histidinebiospider
1-Methyl-L-histidinebiospider
1-Methylhistidinebiospider
1-Methylhistidine, 9CI; L-formdb_source
1-MHisHMDB
1-N-Methyl-L-histidinebiospider
3-(1-Methylimidazol-4-yl)-L-alaninebiospider
L-1-Methylhistidinebiospider
N(pi)-Methyl-L-histidinebiospider
N1-Methyl-L-histidinebiospider
pi-Methylhistidinebiospider
Predicted Properties
PropertyValueSource
Water Solubility6.93 g/LALOGPS
logP-3ALOGPS
logP-3.1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
pKa (Strongest Basic)9.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.39 m³·mol⁻¹ChemAxon
Polarizability16.85 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H11N3O2
IUPAC name2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid
InChI IdentifierInChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)
InChI KeyBRMWTNUJHUMWMS-UHFFFAOYSA-N
Isomeric SMILESCN1C=NC(CC(N)C(O)=O)=C1
Average Molecular Weight169.1811
Monoisotopic Molecular Weight169.085126611
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 49.70%; H 6.55%; N 24.84%; O 18.91%DFC
Melting PointMp 248-250° dec.DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa3 8.73 (25°, 0.1M KCl)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -24.7 (c, 2.8 in H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider ID83153
ChEMBL IDCHEMBL1233327
KEGG Compound IDC01152
Pubchem Compound ID92105
Pubchem Substance IDNot Available
ChEBI ID50599
Phenol-Explorer IDNot Available
DrugBank IDDB04151
HMDB IDHMDB00001
CRC / DFC (Dictionary of Food Compounds) IDHDJ89-R:HDJ90-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDHIC
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Histidine MetabolismSMP00044 map00340
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference