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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:29 -0600
Update Date	2015-09-08 17:48:29 -0600
Secondary Accession Numbers	ECMDB24020
Identification
Name:	Anserine
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa2673494> Close
Synonyms:	Value Source beta-Alanyl-3-methyl-L-histidine ChEBI beta-Alanyl-N(pai)-methyl-L-histidine ChEBI b-Alanyl-3-methyl-L-histidine Generator Β-alanyl-3-methyl-L-histidine Generator b-Alanyl-N(pai)-methyl-L-histidine Generator Β-alanyl-N(pai)-methyl-L-histidine Generator L-Anserine HMDB L-N-b-Alanyl-3-methyl-histidine HMDB L-N-beta-Alanyl-3-methyl-histidine HMDB N-b-Alanyl-3-methyl-L-histidine HMDB N-beta-Alanyl-3-methyl-L-histidine HMDB Balanine HMDB Beta Alanyl 3 methylhistidine HMDB Beta-Alanyl-3-methylhistidine HMDB Ophidine HMDB
Chemical Formula:	C10H16N4O3
Weight:	Average: 240.259 Monoisotopic: 240.122240398
InChI Key:	MYYIAHXIVFADCU-QMMMGPOBSA-N
InChI:	InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
CAS number:	Not Available
IUPAC Name:	(2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
Traditional IUPAC Name:	anserine
SMILES:	CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Peptidomimetics
Sub Class	Hybrid peptides
Direct Parent	Hybrid peptides
Alternative Parents	Histidine and derivatives N-acyl-alpha amino acids Imidazolyl carboxylic acids and derivatives N-substituted imidazoles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidic acids Azacyclic compounds Organic oxides Monoalkylamines Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds
Substituents	Hybrid peptide Histidine or derivatives N-acyl-alpha-amino acid N-acyl-alpha amino acid or derivatives Alpha-amino acid or derivatives Imidazolyl carboxylic acid derivative N-substituted imidazole Azole Imidazole Heteroaromatic compound Amino acid or derivatives Amino acid Carboximidic acid Carboximidic acid derivative Carboxylic acid derivative Carboxylic acid Azacycle Monocarboxylic acid or derivatives Organoheterocyclic compound Organic 1,3-dipolar compound Propargyl-type 1,3-dipolar organic compound Hydrocarbon derivative Organic oxide Organopnictogen compound Primary aliphatic amine Carbonyl group Organic nitrogen compound Amine Organic oxygen compound Organonitrogen compound Organooxygen compound Primary amine Aromatic heteromonocyclic compound
Molecular Framework	Aromatic heteromonocyclic compounds
External Descriptors	beta-alanine derivative (CHEBI:18323 ) dipeptide (CHEBI:18323 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 4.01 g/L ALOGPS logP -3 ALOGPS logP -4.3 ChemAxon logS -1.8 ALOGPS pKa (Strongest Acidic) 3.44 ChemAxon pKa (Strongest Basic) 9.13 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 110.24 Ų ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 60.46 m³·mol⁻¹ ChemAxon Polarizability 24.3 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:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-008a-9110000000-2f66d9e2bd58d8fdfe22 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-008a-9220000000-c098b7478e4e2469402c 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 (TMS_1_3) - 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 Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive Not Available View in JSpectraViewer LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) splash10-0a4i-0910000000-e359d14a1164b571973e View in MoNA LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) splash10-0a4i-0900000000-3ae24b5b69cb5463a956 View in MoNA LC-MS/MS LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) splash10-0002-7930000000-344e4a7f3b532ce31015 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative splash10-000i-0090000000-66959f5b2f8cd0fed35d View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative splash10-014r-0950000000-27db9dc4c4fbe3889f7d View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative splash10-014i-3900000000-e8dd832f2b9453b196fb View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative splash10-0a4i-9500000000-91673df79b5fb9e1373b View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative splash10-0a4i-9100000000-468135f3bc158f013255 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive splash10-0006-0090000000-5545eb5f0143bc37b54c View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive splash10-0006-0690000000-65defef60d9fd6e60fe8 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive splash10-0a4i-1900000000-1ecb5ca2c9f4935af629 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive splash10-0a4j-5900000000-24168da8606d1994f23b View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive splash10-052b-9400000000-08a9a8a8d83e5958d60e View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-00di-0920000000-fdb3cabe02ef9f20956d View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-0a4i-0900000000-39c6787170775cf28b30 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-0a4i-1900000000-a9ee2ab9908f584909b4 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-0aor-6900000000-934d365646fde55d5c16 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive splash10-0a4i-0900000000-440a3e57f35809ac4568 View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive splash10-052g-3950000000-656f64d2f4533d03073e View in MoNA LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative splash10-014r-0960000000-1ec10daf4624249b1d5b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00xu-1970000000-1e25ebc6c091a98fd2e9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00di-3910000000-731cfc3c9901fad1d44b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-00di-3900000000-307d922cb29b8694f151 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-1490000000-b93b05b7108f994cf9f6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0079-5950000000-42d4878fd04fd2f8210e View in MoNA 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 1D NMR 1H 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 18323 HMDB ID HMDB0000194 Pubchem Compound ID 112072 Kegg ID C01262 ChemSpider ID 100482 Wikipedia ID Anserine BioCyc ID Not Available