ContaminantDB: L-ASPARTIC ACID

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:54:47 UTC

Update Date

2016-10-28 10:01:48 UTC

Accession Number

CHEM004784

Identification

Common Name

L-ASPARTIC ACID

Class

Small Molecule

Description

One of the non-essential amino acids commonly occurring in the L-form. It is found in animals and plants, especially in sugar cane and sugar beets. It may be a neurotransmitter.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HMDB Contaminants - Urine
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2-Aminobutanedioic acid	ChEBI
(S)-2-Aminosuccinic acid	ChEBI
2-Aminosuccinic acid	ChEBI
Asp	ChEBI
ASPARTIC ACID	ChEBI
D	ChEBI
L-Asparaginsaeure	ChEBI
L-Asp	Kegg
(S)-2-Aminobutanedioate	Generator
(S)-2-Aminosuccinate	Generator
2-Aminosuccinate	Generator
ASPARTate	Generator
L-Aspartate	Generator
(+)-Aspartate	HMDB
(+)-Aspartic acid	HMDB
(2S)-Aspartate	HMDB
(2S)-Aspartic acid	HMDB
(L)-Aspartate	HMDB
(L)-Aspartic acid	HMDB
(R)-2-Aminosuccinate	HMDB
(S)-(+)-Aspartate	HMDB
(S)-(+)-Aspartic acid	HMDB
(S)-Amino-butanedioate	HMDB
(S)-Amino-butanedioic acid	HMDB
(S)-Aminobutanedioate	HMDB
(S)-Aminobutanedioic acid	HMDB
(S)-Aspartate	HMDB
(S)-Aspartic acid	HMDB
2-Amino-3-methylsuccinate	HMDB
2-Amino-3-methylsuccinic acid	HMDB
alpha-Aminosuccinate	HMDB
alpha-Aminosuccinic acid	HMDB
Aminosuccinate	HMDB
Asparagate	HMDB
Asparagic acid	HMDB
Asparaginate	HMDB
Asparaginic acid	HMDB
Asparatate	HMDB
H-Asp-OH	HMDB
L-(+)-Aspartate	HMDB
L-(+)-Aspartic acid	HMDB
L-Aminosuccinate	HMDB
L-Aminosuccinic acid	HMDB
L-Asparagate	HMDB
L-Asparagic acid	HMDB
L-Asparaginate	HMDB
L-Asparaginic acid	HMDB
(+-)-Aspartic acid	HMDB
(R,S)-Aspartic acid	HMDB
Aspartate, disodium	HMDB
Aspartate, magnesium	HMDB
Aspartate, monopotassium	HMDB
Aspartic acid, dipotassium salt	HMDB
Aspartic acid, hydrobromide	HMDB
Aspartic acid, monopotassium salt	HMDB
Aspartic acid, monosodium salt	HMDB
Aspartic acid, potassium salt	HMDB
L Aspartate	HMDB
MG5Longoral	HMDB
Potassium aspartate	HMDB
Polysuccinimide	HMDB
Ammonium aspartate	HMDB
Aspartate, ammonium	HMDB
Aspartate, calcium	HMDB
Aspartate, monosodium	HMDB
Aspartic acid, calcium salt	HMDB
Aspartic acid, disodium salt	HMDB
Aspartic acid, magnesium (1:1) salt, hydrochloride, trihydrate	HMDB
Dipotassium aspartate	HMDB
Disodium aspartate	HMDB
Hydrochloride, aspartate magnesium	HMDB
Monopotassium aspartate	HMDB
Sodium aspartate	HMDB
Aspartate, dipotassium	HMDB
Aspartic acid, magnesium (2:1) salt	HMDB
Aspartic acid, sodium salt	HMDB
Hydrobromide aspartic acid	HMDB
Magnesium aspartate	HMDB
MG 5 Longoral	HMDB
Monosodium aspartate	HMDB
Aspartate magnesium hydrochloride	HMDB
Aspartate, potassium	HMDB
Aspartate, sodium	HMDB
Aspartic acid, ammonium salt	HMDB
Aspartic acid, hydrochloride	HMDB
Aspartic acid, magnesium-potassium (2:1:2) salt	HMDB
Calcium aspartate	HMDB
Hydrochloride aspartic acid	HMDB
L Aspartic acid	HMDB
Magnesiocard	HMDB
MG-5-Longoral	HMDB
Poly-DL-succinimide	HMDB

Chemical Formula

C₄H₇NO₄

Average Molecular Mass

133.103 g/mol

Monoisotopic Mass

133.038 g/mol

CAS Registry Number

56-84-8

IUPAC Name

(2S)-2-aminobutanedioic acid

Traditional Name

L-aspartic acid

SMILES

N[C@@H](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)/t2-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aspartate family amino acid (CHEBI:17053 )
proteinogenic amino acid (CHEBI:17053 )
L-alpha-amino acid (CHEBI:17053 )
aspartic acid (CHEBI:17053 )
Common amino acids (C00049 )
Amino acids (C00049 )

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	11.28 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 (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-0f89-0960000000-5a6a6cb21e9fc0875f84	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-0f89-0950000000-51399a8446c394459765	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-0f89-0950000000-f07e7f52b3c31fd119f5	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-0f89-0950000000-9e175dfa17a8b17a72d2	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0f89-0950000000-f4475587d5a3b20bfc58	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-00di-9430000000-0cac9a97e698db1672b5	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-03yi-1900000000-ea61b8526ee02ae79b66	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0f89-1890000000-7da576c8129142b71a1b	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-0pb9-0981000000-ad23d55e348f55115f00	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-0590000000-13cc5a7841854e97f68b	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f89-0960000000-5a6a6cb21e9fc0875f84	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f89-0950000000-51399a8446c394459765	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f89-0950000000-f07e7f52b3c31fd119f5	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f89-0950000000-9e175dfa17a8b17a72d2	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f89-0950000000-f4475587d5a3b20bfc58	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-QQ (Non-derivatized)	splash10-0g4i-6946100000-0ae49e3be0f2f1f92065	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9430000000-0cac9a97e698db1672b5	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-03yi-1900000000-ea61b8526ee02ae79b66	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0f89-1890000000-7da576c8129142b71a1b	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0pb9-0981000000-ad23d55e348f55115f00	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9100000000-b7db3377089f4c95001b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-01w4-9610000000-0f1463c6395830708e12	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0079-9300000000-92f9914d94078d96f5cf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00di-9000000000-c467d10f2b7e21ed1734	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00dl-9000000000-87f0c58226f5a2f3ac8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00di-0900000000-fde7ef1951fddff4b817	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0uk9-8900000000-2d7e5609618437e59272	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-4b43567f4a446aed0828	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-014i-4900000000-45382d9abd25be948e5b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-001i-0900000000-3f39a9b758e282358ac0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-014i-3900000000-44d361ad09ff9a30dd14	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-18e1dba62e6b803e17b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0002-0930000000-d97f9518a2d516d830c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-02ai-0962100000-909bb894b2c1318afee4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00di-9000000000-f2059dd438fcf62f62e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-03dr-7900000000-8b7b89ed34530e331024	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-014i-0190000000-58a78949f4b93de22aab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-001i-0921000000-214b6b969fdc4216ca71	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-03dr-6900000000-4918748927dd097d2879	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-001i-0900000000-88dc2f1093f261e76201	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-004i-0290000000-a8856f56645a2961baac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-001i-0900000000-8cf9870557ca9adc3374	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-000i-9400000000-81b2804a712625a2d9c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-000i-9000000000-9bf77ba12ad952f84ac0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-00di-9000000000-e08bfb96c5fd8c9b9db7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0006-9000000000-876e30f6c9ed061091fe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-00dl-9000000000-6c0d44d4e3853e5701a3	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	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum