Showing Compound Prolyl-Histidine (FDB098223)

Record Information

Version

1.0

Creation date

2020-04-03 16:47:12 UTC

Update date

2020-04-03 16:47:14 UTC

Primary ID

FDB098223

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Prolyl-Histidine

Description

Prolyl-Histidine, also known as p-H dipeptide or pro-his, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Prolyl-Histidine has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make prolyl-histidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Prolyl-Histidine.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoate	HMDB
L-Prolyl-L-histidine	HMDB
p-H Dipeptide	HMDB
PH Dipeptide	HMDB
Pro-his	HMDB
Proline histidine dipeptide	HMDB
Proline-histidine dipeptide	HMDB
Prolylhistidine	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.93 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	9.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.45 m³·mol⁻¹	ChemAxon
Polarizability	24.92 Å³	ChemAxon
Number of Rings	2	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

C11H16N4O3

IUPAC name

2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoic acid

InChI Identifier

InChI=1S/C11H16N4O3/c16-10(8-2-1-3-13-8)15-9(11(17)18)4-7-5-12-6-14-7/h5-6,8-9,13H,1-4H2,(H,12,14)(H,15,16)(H,17,18)

InChI Key

BEPSGCXDIVACBU-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C(CC1=CN=CN1)N=C(O)C1CCCN1

Average Molecular Weight

252.2697

Monoisotopic Molecular Weight

252.122240398

Classification

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Imidazolyl carboxylic acid derivative
Azole
Pyrrolidine
Heteroaromatic compound
Imidazole
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	Prolyl-Histidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9110000000-86ec5a4a94f57c695e13	Spectrum
Predicted GC-MS	Prolyl-Histidine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9100000000-dc7defdedd4c1991a922	Spectrum
Predicted GC-MS	Prolyl-Histidine, 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	splash10-0zmr-4190000000-19d85d0311c887cd754d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9310000000-45a70627a897cf443fb4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-f4977c8a93a1c0cd2170	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0190000000-d4cbf1299f86032979eb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w29-4980000000-5af4849f1550c8629681	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9300000000-936f042ad72f6de13a82	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-78a372ead3abfa25fc0e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmr-6970000000-bbcd34d5460f23e41b15	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-9200000000-918e17ba74a817a21d44	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-0ccdbd2dcfb5ba0029c5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-7950000000-64b9ada2de6b103d30d6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0673-9600000000-802eb90ae91a5f0285fe	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 Prolyl-Histidine (FDB098223)

Structure for FDB098223 (Prolyl-Histidine)