ContaminantDB: N6-Galacturonyl-L-lysine

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:41:51 UTC

Update Date

2016-11-09 01:18:27 UTC

Accession Number

CHEM027379

Identification

Common Name

N6-Galacturonyl-L-lysine

Class

Small Molecule

Description

N6-Galacturonyl-L-lysine is found in garden tomato. N6-Galacturonyl-L-lysine is a possible constituent of plant cell walls including tomato and spinach.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(5-Amino-5-carboxypentyl)amino]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₂H₂₂N₂O₈

Average Molecular Mass

322.312 g/mol

Monoisotopic Mass

322.138 g/mol

CAS Registry Number

220718-57-0

IUPAC Name

6-[(5-amino-5-carboxypentyl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(5-amino-5-carboxypentyl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

NC(CCCCNC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H22N2O8/c13-5(11(18)19)3-1-2-4-14-10-8(17)6(15)7(16)9(22-10)12(20)21/h5-10,14-17H,1-4,13H2,(H,18,19)(H,20,21)

InChI Key

CFQJLIHMLCPJQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-glucuronides

Alternative Parents

Substituents

N-glucuronide
1-n-glucuronide
Hexose monosaccharide
Glycosyl compound
N-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Medium-chain fatty acid
Hydroxy fatty acid
Amino fatty acid
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy acid
Monosaccharide
Fatty acyl
Fatty acid
Pyran
Oxane
Dicarboxylic acid or derivatives
Amino acid or derivatives
Hemiaminal
Secondary alcohol
Amino acid
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Organoheterocyclic compound
Secondary amine
Polyol
Organic nitrogen compound
Carbonyl group
Alcohol
Organopnictogen compound
Amine
Organic oxide
Primary amine
Hydrocarbon derivative
Organonitrogen compound
Primary aliphatic amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	34.8 g/L	ALOGPS
logP	-3	ALOGPS
logP	-7.1	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	1.97	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	70.11 m³·mol⁻¹	ChemAxon
Polarizability	31.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-0a4i-9452000000-254459e9ae296bd7dbf3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-014i-2312349000-ceca9a3334d52235a74c	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	splash10-0adi-1598000000-d343ef8c001f53e1da4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ugj-4950000000-4f18780a8d16c6f45a5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-9700000000-a3f0ed3f5ceb3cd83368	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-0955000000-de54ba39a62b362e4a1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-1941000000-3b8f42a16a097ecbf4dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-6900000000-6fc59adcb6550ef9d759	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0109000000-4c8334bad82e542771aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ae9-3759000000-e2082908a5dd0846a6ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9200000000-3ae0d73846bb72fc0cb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-754a263ed888ca5cc8b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-3589000000-f56ee9f3cfa41df9ba8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9310000000-94e1f17eeb9c05c63bb4	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	1H 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

HMDB0033106

FooDB ID

FDB011102

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

Not Available

Chemspider ID

35013549

ChEBI ID

175121

PubChem Compound ID

131751374

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

N6-Galacturonyl-L-lysine (CHEM027379)

Structure for CHEM027379: N6-Galacturonyl-L-lysine