AFCDB: Valyl-Gamma-glutamate (FDB112142)

Record Information

Version

1.0

Creation date

2020-04-06 12:27:44 UTC

Update date

2020-04-06 23:43:23 UTC

Primary ID

FDB112142

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Valyl-Gamma-glutamate

Description

Valyl-Gamma-glutamate, also known as V-ge dipeptide or valyl-g-glutamic acid, belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Valyl-Gamma-glutamate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make valyl-Gamma-glutamate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Valyl-Gamma-glutamate.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.33 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.52 m³·mol⁻¹	ChemAxon
Polarizability	25.05 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

C10H19N3O4

IUPAC name

2-amino-4-[(2-amino-3-methylbutanoyl)carbamoyl]butanoic acid

InChI Identifier

InChI=1S/C10H19N3O4/c1-5(2)8(12)9(15)13-7(14)4-3-6(11)10(16)17/h5-6,8H,3-4,11-12H2,1-2H3,(H,16,17)(H,13,14,15)

InChI Key

RNVIUPLZMWAIQD-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C(N)C(=O)NC(=O)CCC(N)C(O)=O

Average Molecular Weight

245.2756

Monoisotopic Molecular Weight

245.137556111

Classification

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine 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

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Valine or derivatives
Alpha-amino acid amide
Alpha-amino acid
Branched fatty acid
N-acyl-amine
Fatty acyl
Fatty acid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Valyl-Gamma-glutamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00e9-9510000000-9c2e626219e640b3d431	Spectrum
Predicted GC-MS	Valyl-Gamma-glutamate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fk9-9320000000-0d9d53fb37351bf7edd5	Spectrum
Predicted GC-MS	Valyl-Gamma-glutamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0umi-5980000000-d034065bfe3d285390b9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmi-9710000000-f96b226ef59de5c50c39	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-5e362385a0269c960d2f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0190000000-3aeb1b281321d7a959a9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ov-3950000000-a2fae5b55a481ab74bd2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006y-9200000000-db75d0719a6d8e3f5b11	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004l-0290000000-15ec5995ba61324b1e1a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02vm-4900000000-d41f36dd44a72117476c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-830eeed6bf6f48561d95	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0390000000-d68bdc0ebbedf3218d8b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fha-5980000000-5ae8f5258a3fa0f8e78e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9100000000-26663b06f61cd20b6c9e	2021-09-25	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

Food	Content Range	Average	Reference
Food			Reference

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

Valyl-Gamma-glutamate (FDB112142)

Structure for FDB112142 (Valyl-Gamma-glutamate)