Showing Compound Hydroxyprolyl-Asparagine (FDB111890)

Record Information

Version

1.0

Creation date

2020-04-06 11:44:02 UTC

Update date

2020-04-06 23:43:21 UTC

Primary ID

FDB111890

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hydroxyprolyl-Asparagine

Description

Hydroxyprolyl-Asparagine, also known as HP-N dipeptide or hpro-asn, 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-Asparagine 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-asparagine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hydroxyprolyl-Asparagine.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate	HMDB
HP-N Dipeptide	HMDB
HPN Dipeptide	HMDB
Hpro-asn	HMDB
Hydroxyproline asparagine dipeptide	HMDB
Hydroxyproline-asparagine dipeptide	HMDB
Hydroxyprolylasparagine	HMDB
L-Hydroxyprolyl-L-asparagine	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	19.2 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-5.7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.36	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	5	ChemAxon
Refractivity	54.54 m³·mol⁻¹	ChemAxon
Polarizability	22.83 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

C9H15N3O5

IUPAC name

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

InChI Identifier

InChI=1S/C9H15N3O5/c10-7(14)2-6(9(16)17)12-8(15)5-1-4(13)3-11-5/h4-6,11,13H,1-3H2,(H2,10,14)(H,12,15)(H,16,17)

InChI Key

GUZRMGFLLJQHCW-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

245.2325

Monoisotopic Molecular Weight

245.101170605

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-Asparagine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01p9-9320000000-2f322fd6c3858335a24a	Spectrum
Predicted GC-MS	Hydroxyprolyl-Asparagine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00r6-9546000000-de73b4b058f37a6b8254	Spectrum
Predicted GC-MS	Hydroxyprolyl-Asparagine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hydroxyprolyl-Asparagine, 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	splash10-01t9-1190000000-548c0aca11d60f78de93	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02ti-9450000000-3234d325ab31051fec45	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-727866038785cb2f2037	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-0190000000-98607db03311ae4b35cd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0036-6960000000-c02bf0210d6088e99de8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-8a67b94050932bd1e5eb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0190000000-b17e2a3ae1dcb21fa51a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-9400000000-f82e366f7e10fa8dcea1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-649c4d4c96c872a76837	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01rb-3590000000-dfdfff0699def36eb318	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-9510000000-5dc985e52e61346894c1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-3413b126eb6bd99de500	2021-09-24	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-Asparagine (FDB111890)

Structure for FDB111890 (Hydroxyprolyl-Asparagine)