ContaminantDB: acid D,L-aspart

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:43:49 UTC

Update Date

2016-11-09 01:23:25 UTC

Accession Number

CHEM045826

Identification

Common Name

acid D,L-aspart

Class

Small Molecule

Description

An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-Aspartic acid	ChEBI
(R,S)-Aspartic acid	ChEBI
2-Aminobutanedioic acid	ChEBI
Asp	ChEBI
D	ChEBI
DL-Aminosuccinic acid	ChEBI
DL-Asparagic acid	ChEBI
(+-)-Aspartate	Generator
(R,S)-Aspartate	Generator
2-Aminobutanedioate	Generator
DL-Aminosuccinate	Generator
DL-Asparagate	Generator
Aspartate	Generator
Aspartic acid	KEGG
Ammonium aspartate	MeSH
Aspartate magnesium hydrochloride	MeSH
Aspartate, ammonium	MeSH
Aspartate, calcium	MeSH
Aspartate, dipotassium	MeSH
Aspartate, disodium	MeSH
Aspartate, magnesium	MeSH
Aspartate, monopotassium	MeSH
Aspartate, monosodium	MeSH
Aspartate, potassium	MeSH
Aspartate, sodium	MeSH
Aspartic acid, ammonium salt	MeSH
Aspartic acid, calcium salt	MeSH
Aspartic acid, dipotassium salt	MeSH
Aspartic acid, disodium salt	MeSH
Aspartic acid, hydrobromide	MeSH
Aspartic acid, hydrochloride	MeSH
Aspartic acid, magnesium (1:1) salt, hydrochloride, trihydrate	MeSH
Aspartic acid, magnesium (2:1) salt	MeSH
Aspartic acid, magnesium-potassium (2:1:2) salt	MeSH
Aspartic acid, monopotassium salt	MeSH
Aspartic acid, monosodium salt	MeSH
Aspartic acid, potassium salt	MeSH
Aspartic acid, sodium salt	MeSH
Calcium aspartate	MeSH
Dipotassium aspartate	MeSH
Disodium aspartate	MeSH
L Aspartate	MeSH
L Aspartic acid	MeSH
L-Aspartate	MeSH
L-Aspartic acid	MeSH
Magnesiocard	MeSH
Magnesium aspartate	MeSH
MG-5-Longoral	MeSH
Monopotassium aspartate	MeSH
Monosodium aspartate	MeSH
Potassium aspartate	MeSH
Sodium aspartate	MeSH

Chemical Formula

C₄H₇NO₄

Average Molecular Mass

133.103 g/mol

Monoisotopic Mass

133.038 g/mol

CAS Registry Number

617-45-8

IUPAC Name

2-aminobutanedioic acid

Traditional Name

aspartic acid

SMILES

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

InChI Identifier

InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)

InChI Key

CKLJMWTZIZZHCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acid
Amino acid
Carboxylic acid
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

C4-dicarboxylic acid (CHEBI:22660 )
alpha-amino acid (CHEBI:22660 )

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	142 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-3.5	ChemAxon
logS	0.03	ALOGPS
pKa (Strongest Acidic)	1.7	ChemAxon
pKa (Strongest Basic)	9.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.53 m³·mol⁻¹	ChemAxon
Polarizability	11.41 Å³	ChemAxon
Number of Rings	0	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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f89-0940000000-e3a751bd30247bfe49c6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-02u0-0900000000-739182812b8f8610ec03	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f89-0940000000-e3a751bd30247bfe49c6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-02u0-0900000000-739182812b8f8610ec03	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f89-0940000000-e3a751bd30247bfe49c6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-02u0-0900000000-739182812b8f8610ec03	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f89-0940000000-e3a751bd30247bfe49c6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-02u0-0900000000-739182812b8f8610ec03	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9000000000-ca804efe43e318a30fdf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-01w4-9610000000-0f1463c6395830708e12	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-2900000000-8ce4786fb0b400085816	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-000i-9400000000-0cd6842aa911e16260ec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-3900000000-4c92af3b7c50532ef741	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001r-7900000000-edfd9ac428ce70f9a4da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-2900000000-35d6a63d919b66cbf4b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-00kr-9800000000-dfd38f20f244a2a28282	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-00kr-9700000000-435a581a7eee763fb395	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-1900000000-57ae9d911b1a8f7e3426	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-3900000000-64bca5d84b06b7044d3b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-3900000000-afffd4231bb72c279618	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0019-9700000000-8ff3464561ee2492219f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-6bc15e4640b3bc1feb67	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-00kr-8900000000-933942006cc51ec4d5c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-2900000000-84465c64284b3b53fd3e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-1900000000-7d316acb762057d829b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0019-9600000000-12e5118cea23a1d30062	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001r-5900000000-2aab0ece53e688630040	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-42a7361c9127b0142183	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-001i-0900000000-e202212132c6fec1776f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01c9-9700000000-43373fabf1f2a8251ac8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-36b20174fd207db22998	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d6951a2ec44739673310	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-5900000000-b11760c7c2cfa2af3c7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-9500000000-7269dcfd86ec82641ed9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05g3-9000000000-4403e122d1d449aace05	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-007c-9000000000-33676042683f5cfc5542	Spectrum
1D NMR	13C 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

Not Available

FooDB ID

Not Available

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

Aspartic_acid

Chemspider ID

Not Available

ChEBI ID

22660

PubChem Compound ID

424

Kegg Compound ID

C16433

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22264337

acid D,L-aspart (CHEM045826)

Structure for CHEM045826: acid D,L-aspart