ContaminantDB: Homoanserine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 07:06:48 UTC

Update Date

2016-11-09 01:21:24 UTC

Accession Number

CHEM035984

Identification

Common Name

Homoanserine

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
L-N-(4-Aminobutyryl)-3-methyl-histidine	HMDB
N-(4-amino-1-Oxobutyl)-3-methyl-L-histidine	HMDB
N-(4-Aminobutyryl)-1-methyl-imidazole-5-alanine	HMDB
(2S)-2-[(4-Amino-1-hydroxybutylidene)amino]-3-(1-methyl-1H-imidazol-5-yl)propanoate	Generator, HMDB

Chemical Formula

C₁₁H₁₈N₄O₃

Average Molecular Mass

254.286 g/mol

Monoisotopic Mass

254.138 g/mol

CAS Registry Number

20314-38-9

IUPAC Name

(2S)-2-(4-aminobutanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid

Traditional Name

(2S)-2-(4-aminobutanamido)-3-(3-methylimidazol-4-yl)propanoic acid

SMILES

CN1C=NC=C1C[C@H](NC(=O)CCCN)C(O)=O

InChI Identifier

InChI=1S/C11H18N4O3/c1-15-7-13-6-8(15)5-9(11(17)18)14-10(16)3-2-4-12/h6-7,9H,2-5,12H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1

InChI Key

HXBKNURIXGGFCX-VIFPVBQESA-N

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

Substituents

Hybrid peptide
Histidine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Gamma amino acid or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Fatty amide
N-acyl-amine
N-substituted imidazole
Fatty acyl
Heteroaromatic compound
Azole
Imidazole
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Primary aliphatic amine
Carbonyl group
Primary amine
Hydrocarbon derivative
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.19 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	9.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.24 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.21 m³·mol⁻¹	ChemAxon
Polarizability	26.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9120000000-c0689e57c6ec53c2e597	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9720000000-c14e517b33cc2655eb94	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-1290000000-1f1ab504467a3c930add	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-5940000000-492142f7755fb16b7ae9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9500000000-01c7cab0f39bf390066f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-cd2b55a04c9a5c299632	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-3980000000-566caaf49a2f490f6cec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-9600000000-f0d3bbd19cbdf23bd211	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1490000000-41844943caffb48ce728	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-2910000000-ff3a7ab74c09c1493cb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005c-7900000000-d8e35a91d4b2eaa35764	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-693364a726a119cf91a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2920000000-c88e776c372beaaa24ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8900000000-59b20bc0c1234f90dbb7	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0005767

FooDB ID

FDB023757

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

17216339

ChEBI ID

172495

PubChem Compound ID

20849429

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Kunze N, Kleinkauf H, Bauer K: Characterization of two carnosine-degrading enzymes from rat brain. Partial purification and characterization of a carnosinase and a beta-alanyl-arginine hydrolase. Eur J Biochem. 1986 Nov 3;160(3):605-13.

2. Nakajima T, Wolfgram F, Clark WG: The isolation of homoanserine from bovine brain. J Neurochem. 1967 Dec;14(12):1107-12.

3. Bauer K, Schulz M: Biosynthesis of carnosine and related peptides by skeletal muscle cells in primary culture. Eur J Biochem. 1994 Jan 15;219(1-2):43-7.

Homoanserine (CHEM035984)

Structure for CHEM035984: Homoanserine