Bovine Metabolome Database: Showing metabocard for Alanyl-Aspartic acid (BMDB0062221)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:20:22 UTC

Update Date

2020-03-13 17:34:44 UTC

BMDB ID

BMDB0062221

Secondary Accession Numbers

BMDB62221

Metabolite Identification

Common Name

Alanyl-Aspartic acid

Description

Alanylaspartic acid, also known as alanylaspartate or ala-asp, 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. Based on a literature review very few articles have been published on Alanylaspartic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alanylaspartate	Generator
Ala-asp	MeSH
a-D Dipeptide	HMDB
AD dipeptide	HMDB
Alanine aspartate dipeptide	HMDB
Alanine-aspartate dipeptide	HMDB
L-Alanyl-L-aspartate	HMDB
Alanylaspartic acid	MeSH, HMDB
Alanyl-aspartate	Generator

Chemical Formula

C₇H₁₂N₂O₅

Average Molecular Weight

204.1806

Monoisotopic Molecular Weight

204.074621504

IUPAC Name

2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

Traditional Name

2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(O)=NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)

InChI Key

XAEWTDMGFGHWFK-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
Aspartic acid 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
Dicarboxylic acid or derivatives
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organonitrogen compound
Organic oxygen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-3.4	ALOGPS
logP	-3.5	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	44.35 m³·mol⁻¹	ChemAxon
Polarizability	18.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-a4645db11cca89a7b13c	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9321000000-a92bab636849a986d906	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-2910000000-26da6ef8cd18d43f39f7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-9ed71ca87b6ca5306480	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007c-9100000000-633755f8d3bc242adb94	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0960000000-4ac049ead5341e290d56	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-3910000000-bb79e10db575846c8454	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-9300000000-d71a6e45b4cf20222d83	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-2950000000-8314a208736ef7caa11b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-4900000000-9231a841d8bc762d98c9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p6-9000000000-9eeb8c5fa94b320c1d28	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2900000000-b7ca3afa529db999330e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-7900000000-3cd93b8b84d6c22da541	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9000000000-526475ed170c1b024e75	View in MoNA

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: 29565828	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0304774

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098187

KNApSAcK ID

Not Available

Chemspider ID

377195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

426317

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]

Showing metabocard for Alanyl-Aspartic acid (BMDB0062221)

Structure for BMDB0062221 (Alanyl-Aspartic acid)