Bovine Metabolome Database: Showing metabocard for Histidinyl-Proline (BMDB0062240)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:21:58 UTC

Update Date

2020-03-13 17:34:54 UTC

BMDB ID

BMDB0062240

Secondary Accession Numbers

BMDB62240

Metabolite Identification

Common Name

Histidinyl-Proline

Description

Histidinyl-proline, also known as H-p dipeptide or his-pro, 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. Histidinyl-proline is possibly soluble (in water) and a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-[2-Amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate	Generator
H-P Dipeptide	HMDB
His-pro	HMDB
Histidine proline dipeptide	HMDB
Histidine-proline dipeptide	HMDB
Histidinylproline	HMDB
HP Dipeptide	HMDB
L-Histidinyl-L-proline	HMDB
Histidylproline	MeSH, HMDB

Chemical Formula

C₁₁H₁₆N₄O₃

Average Molecular Weight

252.2697

Monoisotopic Molecular Weight

252.122240398

IUPAC Name

1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

1-[2-amino-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)

InChI Key

LNCFUHAPNTYMJB-UHFFFAOYSA-N

Chemical Taxonomy

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.88	Extrapolated

Predicted Properties

Property	Value	Source
logP	-2.7	ALOGPS
logP	-3.6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.31 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	63.05 m³·mol⁻¹	ChemAxon
Polarizability	24.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9410000000-65cc2fdfe0a61c702c15	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0bt9-6790000000-2799605621e797b8ca40	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-0290000000-67a3972f8a352182fb0b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03du-9760000000-9d5c6f36579dc867a979	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02u3-9200000000-97a9af43f20f33ae5513	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0090000000-b48d4b6970a41468bcdf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r00-3960000000-65fd7e83e10ab7b2e27c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-044l-8900000000-810f424eeb66010f258d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-ced9b032f3421596170d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ik9-3950000000-374305059a68c4567fb4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9600000000-cd092a87bf855f871e4a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0290000000-9d1942fabf76d5abc390	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ik9-4960000000-6ded4dc280306c733ead	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03xu-9500000000-c343590b27ece5d667c2	View in MoNA

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 29565828	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0304781

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098206

KNApSAcK ID

Not Available

Chemspider ID

10608298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14324830

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]

Showing metabocard for Histidinyl-Proline (BMDB0062240)

Structure for BMDB0062240 (Histidinyl-Proline)