Bovine Metabolome Database: Showing metabocard for Histidinyl-Alanine (BMDB0063627)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-10-19 17:24:33 UTC

Update Date

2020-03-13 17:46:25 UTC

BMDB ID

BMDB0063627

Secondary Accession Numbers

BMDB63627

Metabolite Identification

Common Name

Histidinyl-Alanine

Description

Histidinyl-Alanine is a dipeptide composed of histidine and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoate	Generator
H-a Dipeptide	HMDB
HA dipeptide	HMDB
His-ala	HMDB
Histidine alanine dipeptide	HMDB
Histidine-alanine dipeptide	HMDB
Histidinylalanine	HMDB
L-Histidinyl-L-alanine	HMDB
Histidinoalanine	MeSH, HMDB
Histidylalanine	MeSH, HMDB
Histidinoalanine, (beta)-isomer	MeSH, HMDB
N-(2-amino-2-Carboxyethyl)histidine	MeSH, HMDB

Chemical Formula

C₉H₁₄N₄O₃

Average Molecular Weight

226.2325

Monoisotopic Molecular Weight

226.106590334

IUPAC Name

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoic acid

Traditional Name

2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(N=C(O)C(N)CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)

InChI Key

FRJIAZKQGSCKPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.8	ALOGPS
logP	-4.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.88 m³·mol⁻¹	ChemAxon
Polarizability	22.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 29291809	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0304819

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098411

KNApSAcK ID

Not Available

Chemspider ID

312232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

351667

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. [PubMed:29291809 ]

Showing metabocard for Histidinyl-Alanine (BMDB0063627)

Structure for BMDB0063627 (Histidinyl-Alanine)