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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:21 -0600
Update Date	2015-09-08 17:48:21 -0600
Secondary Accession Numbers	ECMDB24006
Identification
Name:	1-Methylhistidine
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xb0d7de48> Close
Synonyms:	Value Source (2S)-2-Amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid ChEBI (2S)-2-Amino-3-(1-methyl-1H-imidazol-4-yl)propanoate Generator 1 Methylhistidine HMDB 1-Methyl histidine HMDB 1-Methyl-histidine HMDB 1-Methyl-L-histidine HMDB 1-MHis HMDB 1-N-Methyl-L-histidine HMDB L-1-Methylhistidine HMDB N1-Methyl-L-histidine HMDB 1-Methylhistidine dihydrochloride HMDB 1-Methylhistidine ChEBI Tau methylhistidine HMDB N(Tau)-methylhistidine HMDB Tau-methyl-L-histidine HMDB N Tau-methylhistidine HMDB
Chemical Formula:	C7H11N3O2
Weight:	Average: 169.1811 Monoisotopic: 169.085126611
InChI Key:	BRMWTNUJHUMWMS-LURJTMIESA-N
InChI:	InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
CAS number:	Not Available
IUPAC Name:	2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid hydrate
Traditional IUPAC Name:	4-methyl-histidine hydrate
SMILES:	CN1C=NC(C[C@H](N)C(O)=O)=C1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Amino acids, peptides, and analogues
Direct Parent	Histidine and derivatives
Alternative Parents	L-alpha-amino acids Imidazolyl carboxylic acids and derivatives Aralkylamines N-substituted imidazoles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Substituents	Histidine or derivatives Alpha-amino acid L-alpha-amino acid Imidazolyl carboxylic acid derivative Aralkylamine N-substituted imidazole Azole Imidazole Heteroaromatic compound Amino acid Carboxylic acid Azacycle Organoheterocyclic compound Monocarboxylic acid or derivatives Organic nitrogen compound Organonitrogen compound Organooxygen compound Primary amine Primary aliphatic amine Hydrocarbon derivative Organic oxide Organopnictogen compound Carbonyl group Organic oxygen compound Amine Aromatic heteromonocyclic compound
Molecular Framework	Aromatic heteromonocyclic compounds
External Descriptors	non-proteinogenic L-alpha-amino acid (CHEBI:50599 ) L-histidine derivative (CHEBI:50599 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 6.93 g/L ALOGPS logP -3 ALOGPS logP -3.1 ChemAxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.96 ChemAxon pKa (Strongest Basic) 9.25 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 81.14 Ų ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 42.39 m³·mol⁻¹ ChemAxon Polarizability 17.1 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	phospholipid biosynthesis I---delete PW000843 purine nucleotides de novo biosynthesis PW000910
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key GC-MS GC-MS Spectrum - GC-MS (2 TMS) splash10-0002-9610000000-d0147d3e28362f91174a View in MoNA GC-MS GC-MS Spectrum - GC-MS (3 TMS) splash10-0gbd-4941000000-cee19577c72eecd95aec View in MoNA GC-MS GC-MS Spectrum - GC-MS (Non-derivatized) splash10-0002-9610000000-d0147d3e28362f91174a View in MoNA GC-MS GC-MS Spectrum - GC-MS (Non-derivatized) splash10-0gbd-4941000000-cee19577c72eecd95aec View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-00dm-9500000000-e50450f2dc8a5d4b3655 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-00di-9310000000-d6f7eb07e6f5ecb74263 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) splash10-00di-0900000000-037d24a7d65676b7e356 View in MoNA LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) splash10-00di-0900000000-03e99316bd6c098f5d11 View in MoNA LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) splash10-00ea-9800000000-a33c82a1c91f56d372fe View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00di-0900000000-695bcc2d0a01df2d7521 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00di-0900000000-4eea9cf6f12f18d06f98 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-05us-9300000000-072d6fe7a7a03cd7390b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-014i-1900000000-57f1e30ae8b606ea5f5c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-01b9-5900000000-ff71b6d300a9ee595b3c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0adj-9300000000-e045823003ab541d5b1e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00di-0900000000-8b15275d24e410674982 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0592-5900000000-9af09354b313cccd21ae View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a5a-9500000000-6fff2b3f74fb49f4b389 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-014i-0900000000-a2577f99286255ceb6f8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-05fr-2900000000-39dfca8cd6f4c3e15a96 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-001l-9100000000-de4522e3df03361bc39a View in MoNA 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 2D NMR [1H,13C] 2D NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 50599 HMDB ID HMDB0000001 Pubchem Compound ID 92105 Kegg ID C01152 ChemSpider ID 83153 Wikipedia ID Methylhistidine BioCyc ID Not Available