Showing Compound Hydroxyprolyl-Glutamine (FDB111892)

Record Information

Version

1.0

Creation date

2020-04-06 11:44:23 UTC

Update date

2020-04-06 23:43:21 UTC

Primary ID

FDB111892

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hydroxyprolyl-Glutamine

Description

Hydroxyprolyl-Glutamine, also known as HP-Q dipeptide or hpro-GLN, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Hydroxyprolyl-Glutamine 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-glutamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hydroxyprolyl-Glutamine.

CAS Number

Not Available

Structure

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

Synonyms

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Synonym	Source
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoate	HMDB
HP-Q Dipeptide	HMDB
HPQ Dipeptide	HMDB
Hpro-GLN	HMDB
Hydroxyproline glutamine dipeptide	HMDB
Hydroxyproline-glutamine dipeptide	HMDB
Hydroxyprolylglutamine	HMDB
L-Hydroxyprolyl-L-glutamine	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	12.3 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-5.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.29 m³·mol⁻¹	ChemAxon
Polarizability	25 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

4-carbamoyl-2-[(4-hydroxypyrrolidin-2-yl)formamido]butanoic acid

InChI Identifier

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

InChI Key

BCLVLAZXTOULCD-UHFFFAOYSA-N

Isomeric SMILES

NC(=O)CCC(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 peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Pyrrolidine
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Alcohol
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-Glutamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01p9-9430000000-88b52fafe74365ad32e3	Spectrum
Predicted GC-MS	Hydroxyprolyl-Glutamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052r-5986000000-67549b381bb43741a0a0	Spectrum
Predicted GC-MS	Hydroxyprolyl-Glutamine, 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	splash10-0006-1190000000-797a8a03ecda78a55493	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0171-9760000000-c66ddcaadbeeefc910a9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-f14d9268ac594027e269	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-0190000000-a92192d054540fe90a0a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-2950000000-5c64a3b99cf6bb7ba012	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-defb7a3f06fc043b1e62	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dr-7590000000-aedaf065d81cb9824b4d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-9810000000-e4a31057b36000742594	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9600000000-83e9a5d974c97e496eaf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-e5320a085359ec30ba15	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9710000000-a340ff9e3adc1c20b4cd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-99fbd1bb772e4b92fd29	2021-09-23	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 Hydroxyprolyl-Glutamine (FDB111892)

Structure for FDB111892 (Hydroxyprolyl-Glutamine)