ContaminantDB: HYDROXYLATED LECITHIN

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:09:37 UTC

Update Date

2016-11-09 01:09:40 UTC

Accession Number

CHEM006065

Identification

Common Name

HYDROXYLATED LECITHIN

Class

Small Molecule

Description

A non-proteinogenic L-alpha-amino acid that is L-asparagine hydroxylated at N-4.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
beta-Aspartohydroxamic acid	ChEBI
beta-L-Aspartylhydroxamate	ChEBI
L-Asparaginsaeure-4-hydroxyamid	ChEBI
L-Aspartic acid beta-hydroxamate	ChEBI
b-Aspartohydroxamate	Generator
b-Aspartohydroxamic acid	Generator
beta-Aspartohydroxamate	Generator
Β-aspartohydroxamate	Generator
Β-aspartohydroxamic acid	Generator
b-L-Aspartylhydroxamate	Generator
b-L-Aspartylhydroxamic acid	Generator
beta-L-Aspartylhydroxamic acid	Generator
Β-L-aspartylhydroxamate	Generator
Β-L-aspartylhydroxamic acid	Generator
L-Aspartate b-hydroxamate	Generator
L-Aspartate beta-hydroxamate	Generator
L-Aspartate β-hydroxamate	Generator
L-Aspartic acid b-hydroxamic acid	Generator
L-Aspartic acid beta-hydroxamic acid	Generator
L-Aspartic acid β-hydroxamic acid	Generator
2-Amino-4-(hydroxyamino)-4-oxobutanoic acid	HMDB
Aspartate-beta-hydroxamate	HMDB
Aspartic acid beta-hydroxamate	HMDB
beta-Aspartylhydroxamate	HMDB
beta-Aspartylhydroxamic acid	HMDB
D-Aspartic acid beta-hydroxamate	HMDB
DL-Aspartic acid beta-hydroxamate monohydrate	HMDB
L-Aspartylhydroxamate	HMDB
N-Hydroxy-DL-asparagine	HMDB
beta-Aspartylhydroxamic acid, (D)-isomer	MeSH
beta-Aspartylhydroxamic acid, (L)-isomer	MeSH

Chemical Formula

C₄H₈N₂O₄

Average Molecular Mass

148.117 g/mol

Monoisotopic Mass

148.048 g/mol

CAS Registry Number

8029-76-3

IUPAC Name

(2S)-2-amino-3-(hydroxycarbamoyl)propanoic acid

Traditional Name

L-aspartic acid β-hydroxamate

SMILES

N[C@@H](CC(=O)NO)C(O)=O

InChI Identifier

InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

InChI Key

ZBYVTTSIVDYQSO-REOHCLBHSA-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
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:52794 )
hydroxamic acid (CHEBI:52794 )
L-asparagine derivative (CHEBI:52794 )

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	68 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.3	ChemAxon
logS	-0.34	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	30.12 m³·mol⁻¹	ChemAxon
Polarizability	12.58 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	splash10-0006-9200000000-c2dd8c82b8b9b0300f7b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-6900000000-4dbb0a52851eb3b5b0da	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uea-2900000000-772fdfe0f8422a644e18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fki-9400000000-3a81aa62fa98f17d169e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-14e6157ef2e016194cae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3900000000-6b1bd714783ba163f1ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9300000000-e9a84f870a19991c9831	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9000000000-d30ec0fe1c08683b75dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-2900000000-27e75427da3b97fba34a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9300000000-9058e7769e8801b7e359	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ca86a48626137a260d05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0g4i-6900000000-aed753e94d8f8f144645	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-ce2bf589a8bb9a6bfb81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c7cab6e71d062a7ab811	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

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

HMDB0032332

FooDB ID

FDB009602

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

Hydroxylated lecithin

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. EAFUS: Everything Added to Food in the United States.

HYDROXYLATED LECITHIN (CHEM006065)

Structure for CHEM006065: HYDROXYLATED LECITHIN