Showing Compound Hydroxyprolyl-Gamma-glutamate (FDB111906)

Record Information

Version

1.0

Creation date

2020-04-06 11:46:48 UTC

Update date

2020-04-06 23:43:22 UTC

Primary ID

FDB111906

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hydroxyprolyl-Gamma-glutamate

Description

Hydroxyprolyl-Gamma-glutamate, also known as HP-ge dipeptide or hydroxyprolyl-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. Hydroxyprolyl-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 hydroxyprolyl-Gamma-glutamate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hydroxyprolyl-Gamma-glutamate.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Amino-4-[(4-hydroxypyrrolidine-2-carbonyl)-C-hydroxycarbonimidoyl]butanoate	HMDB
HP-GE dipeptide	HMDB
HPGE dipeptide	HMDB
Hpro-gglu	HMDB
Hydroxyproline gamma-glutamate dipeptide	HMDB
Hydroxyproline-gamma-glutamate dipeptide	HMDB
Hydroxyprolyl-g-glutamate	Generator
Hydroxyprolyl-g-glutamic acid	Generator
Hydroxyprolyl-gamma-glutamic acid	Generator
Hydroxyprolyl-γ-glutamate	Generator

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	10.4 g/L	ALOGPS
logP	-3	ALOGPS
logP	-5.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.41 m³·mol⁻¹	ChemAxon
Polarizability	25.13 Å³	ChemAxon
Number of Rings	1	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

C10H17N3O5

IUPAC name

2-amino-5-[(4-hydroxypyrrolidin-2-yl)formamido]-5-oxopentanoic acid

InChI Identifier

InChI=1S/C10H17N3O5/c11-6(10(17)18)1-2-8(15)13-9(16)7-3-5(14)4-12-7/h5-7,12,14H,1-4,11H2,(H,17,18)(H,13,15,16)

InChI Key

NPKNLZYTSOWNFP-UHFFFAOYSA-N

Isomeric SMILES

NC(CCC(=O)NC(=O)C1CC(O)CN1)C(O)=O

Average Molecular Weight

259.2591

Monoisotopic Molecular Weight

259.116820669

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
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Hydroxy fatty acid
Heterocyclic fatty acid
Fatty acyl
Fatty acid
N-acyl-amine
Carboxylic acid imide, n-unsubstituted
Pyrrolidine
Carboxylic acid imide
Dicarboximide
1,2-aminoalcohol
Secondary alcohol
Amino acid
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Secondary amine
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxide
Carbonyl group
Primary aliphatic amine
Organopnictogen compound
Amine
Primary amine
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

Type	Description	Splash Key	View
Predicted GC-MS	Hydroxyprolyl-Gamma-glutamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000l-9330000000-b96ad8a8ec24eab8c564	Spectrum
Predicted GC-MS	Hydroxyprolyl-Gamma-glutamate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4r-5914000000-7a3bddf8651b6de202a3	Spectrum
Predicted GC-MS	Hydroxyprolyl-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	splash10-03dl-2790000000-9ec53f1d1baf007f0427	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0j5j-6910000000-1fe9b6a01fb5c057dd85	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-97c6a436edadde57c242	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0290000000-ee9660ca4a48168f29b6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01td-1950000000-b894c1d7a9d15717aaf0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-65a20a2b7fe42a591b18	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6u-0590000000-b7501fc2c70100c78a6b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-6910000000-e89b7159cc8f496f69b2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-cbd2f7296c5546e6ce43	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0390000000-880e7ce04c8a010bff0c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-5940000000-7eed70641db0779539e9	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0292-9500000000-9340e9a606c382b7a240	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

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Food	Content Range	Average	Reference

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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 Hydroxyprolyl-Gamma-glutamate (FDB111906)

Structure for FDB111906 (Hydroxyprolyl-Gamma-glutamate)