Showing Compound 4-hydroxy-2-nonenal-[Cys-Gly] conjugate (FDB030496)

Record Information

Version

1.0

Creation date

2015-05-07 19:22:40 UTC

Update date

2019-11-26 03:21:47 UTC

Primary ID

FDB030496

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-hydroxy-2-nonenal-[Cys-Gly] conjugate

Description

4-hydroxy-2-nonenal-[cys-gly] conjugate is a member of the class of compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 4-hydroxy-2-nonenal-[cys-gly] conjugate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 4-hydroxy-2-nonenal-[cys-gly] conjugate can be found in a number of food items such as persian lime, silver linden, black raspberry, and nutmeg, which makes 4-hydroxy-2-nonenal-[cys-gly] conjugate a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-1.2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	93.74 m³·mol⁻¹	ChemAxon
Polarizability	33.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H23N2O5S

IUPAC name

{1-[(carboxylatomethyl)carbamoyl]-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}azaniumyl

InChI Identifier

InChI=1S/C14H24N2O5S/c1-2-3-4-5-11(18)12(6-7-17)22-9-10(15)14(21)16-8-13(19)20/h7,10-12,18H,2-6,8-9H2,1H3,(H,16,21)(H,19,20)/q+1/p-1

InChI Key

XLGVEZUMGDAHMH-UHFFFAOYSA-M

Isomeric SMILES

CCCCCC(O)C(CC=O)SCC([N+])C(=O)NCC([O-])=O

Average Molecular Weight

331.41

Monoisotopic Molecular Weight

331.132768023

Classification

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-hydrogen aldehyde
Carboxamide group
Carboxylic acid salt
Secondary alcohol
Secondary carboxylic acid amide
Dialkylthioether
Carboxylic acid
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic zwitterion
Aldehyde
Alcohol
Carbonyl group
Organic salt
Hydrocarbon derivative
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00si-7295000000-bf5bfe3b59ef77d36f25	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9000000000-758dd6b299133ccdd5c6	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-9100000000-2a5e6680d4aa592be2d2	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-0869000000-e7d599b36d49e322bb27	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007c-3930000000-7b80fe6e92368d55df87	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9300000000-0f2ffb44460ae054a942	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 4-hydroxy-2-nonenal-[Cys-Gly] conjugate (FDB030496)

Structure for FDB030496 (4-hydroxy-2-nonenal-[Cys-Gly] conjugate)