ContaminantDB: L-Aspartate-semialdehyde

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

Record Information

Version

1.0

Creation Date

2016-05-27 00:29:32 UTC

Update Date

2016-11-09 01:22:19 UTC

Accession Number

CHEM040737

Identification

Common Name

L-Aspartate-semialdehyde

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2-Amino-4-oxobutanoic acid	ChEBI
3-Formylalanine	ChEBI
Aspartic beta-semialdehyde	ChEBI
L-Aspartic acid beta-semialdehyde	ChEBI
L-Aspartic beta-semialdehyde	ChEBI
Aspartate beta-semialdehyde	Kegg
L-Aspartic 4-semialdehyde	Kegg
(S)-2-Amino-4-oxobutanoate	Generator
Aspartic b-semialdehyde	Generator
Aspartic β-semialdehyde	Generator
L-Aspartate b-semialdehyde	Generator
L-Aspartate beta-semialdehyde	Generator
L-Aspartate β-semialdehyde	Generator
L-Aspartic acid b-semialdehyde	Generator
L-Aspartic acid β-semialdehyde	Generator
L-Aspartic b-semialdehyde	Generator
L-Aspartic β-semialdehyde	Generator
Aspartate b-semialdehyde	Generator
Aspartate β-semialdehyde	Generator
Aspartic acid b-semialdehyde	Generator
Aspartic acid beta-semialdehyde	Generator
Aspartic acid β-semialdehyde	Generator
L-Aspartic acid-semialdehyde	Generator
L-Aspartate-4-semialdehyde	HMDB
(2S)-2-Amino-4-oxobutanoic acid	HMDB
2-Amino-4-oxobutanoic acid	HMDB
2-Amino-adipic semialdehyde	HMDB
Aspartic-beta-semialdehyde	HMDB
Aspartic-β-semialdehyde	HMDB
beta-Aspartaldehydic acid	HMDB
beta-Aspartic semialdehyde	HMDB
β-Aspartaldehydic acid	HMDB
β-Aspartic semialdehyde	HMDB

Chemical Formula

C₄H₇NO₃

Average Molecular Mass

117.103 g/mol

Monoisotopic Mass

117.043 g/mol

CAS Registry Number

15106-57-7

IUPAC Name

(2S)-2-amino-4-oxobutanoic acid

Traditional Name

L-aspartic 4-semialdehyde

SMILES

N[C@@H](CC=O)C(O)=O

InChI Identifier

InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1

InChI Key

HOSWPDPVFBCLSY-VKHMYHEASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Fatty acid
Alpha-hydrogen aldehyde
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Aldehyde
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

amino-acid betaine (CHEBI:537519 )

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	225 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-3.6	ChemAxon
logS	0.28	ALOGPS
pKa (Strongest Acidic)	1.95	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	25.61 m³·mol⁻¹	ChemAxon
Polarizability	10.51 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9000000000-fc95883465b06fe77fa1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9600000000-4dda3f4e4df10c3a920a	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	splash10-0v4i-9800000000-aa44dbab9da69646c984	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-58be73453302ce4f7f09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-e345870892ec8efb1aba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-6900000000-90fc00407b5ac2f29270	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ba-9200000000-ede87ec86d1914862daf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9000000000-e694b3a8f6038d7455c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-0b28596cb97f2d4d7a7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9000000000-7a12e06c4c34bc226441	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-988ff2b32628477425d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9200000000-c88e1a6c26d62b815d48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-f667b7d456d3acb3e0f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ede149a9baa3d7f48cdb	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