Bovine Metabolome Database: Showing metabocard for Lysyl-Glycine (BMDB0062248)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:22:38 UTC

Update Date

2020-03-13 17:34:59 UTC

BMDB ID

BMDB0062248

Secondary Accession Numbers

BMDB62248

Metabolite Identification

Common Name

Lysyl-Glycine

Description

Lysyl-glycine, also known as K-g dipeptide or lys-gly, 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. Lysyl-glycine is possibly soluble (in water) and a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2,6-Diamino-1-hydroxyhexylidene)amino]acetate	Generator
K-g Dipeptide	HMDB
KG Dipeptide	HMDB
L-Lysyl-L-glycine	HMDB
Lys-gly	HMDB
Lysine glycine dipeptide	HMDB
Lysine-glycine dipeptide	HMDB
Lysylglycine	HMDB

Chemical Formula

C₈H₁₇N₃O₃

Average Molecular Weight

203.2389

Monoisotopic Molecular Weight

203.126991425

IUPAC Name

2-[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid

Traditional Name

[(2,6-diamino-1-hydroxyhexylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(N)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)

InChI Key

HGNRJCINZYHNOU-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.1	ALOGPS
logP	-5.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	51.13 m³·mol⁻¹	ChemAxon
Polarizability	21.66 Å³	ChemAxon
Number of Rings	0	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	splash10-0zgi-9700000000-313aa832f12365cddc94	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9430000000-a1674603d21bde155da4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-2930000000-c15bacaf22f2f6fe6ba1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zir-9700000000-ca95cfabe93d3a80e622	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-9100000000-9378f897bf5b788cf7cf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0390000000-41b4594d336983fafcfc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kmi-8950000000-1de4f04b697fa6c82517	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9200000000-6ca05b0bddc99dc66a4c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2790000000-b47b2a1d2e3668db3ba2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-54afd1b8da2ef5645edc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9000000000-341764e5b3551596e0bf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1290000000-128874e96941226eb2d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-9510000000-83e014e3389ec1b3c94c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9000000000-92ec5979ce36457c104a	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

HMDB0304784

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098214

KNApSAcK ID

Not Available

Chemspider ID

227624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

259320

PDB ID

Not Available

ChEBI ID

173568

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 Lysyl-Glycine (BMDB0062248)

Structure for BMDB0062248 (Lysyl-Glycine)