Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 20:12:24 UTC

Update Date

2022-09-22 18:34:45 UTC

HMDB ID

HMDB0341289

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Asp-Gly-Lys

Description

Asp-Gly-Lys belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Asp-Gly-Lys.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092222502D          

 22 21  0  0  0  0            999 V2000
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341289

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC(NC(=O)CNC(=O)C(N)CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N4O6/c13-4-2-1-3-8(12(21)22)16-9(17)6-15-11(20)7(14)5-10(18)19/h7-8H,1-6,13-14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)

> <INCHI_KEY>
PZXPWHFYZXTFBI-UHFFFAOYSA-N

> <FORMULA>
C12H22N4O6

> <MOLECULAR_WEIGHT>
318.33

> <EXACT_MASS>
318.153934444

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.7492828810225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-[2-(2-amino-3-carboxypropanamido)acetamido]hexanoic acid

> <JCHEM_LOGP>
-7.520164044572491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7819538564234

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1285439764007896

> <JCHEM_PKA_STRONGEST_BASIC>
10.207176875188207

> <JCHEM_POLAR_SURFACE_AREA>
184.84

> <JCHEM_REFRACTIVITY>
73.94579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[2-(2-amino-3-carboxypropanamido)acetamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      12.526   8.772   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   6.462   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.528   5.692   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      17.861   5.692   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      20.528   8.772   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.862   6.462   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      24.529   8.002   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      25.863  10.312   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      31.198   8.772   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      29.864   6.462   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      27.197   6.462   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₂₂N₄O₆

Average Molecular Weight

318.33

Monoisotopic Molecular Weight

318.153934444

IUPAC Name

6-amino-2-[2-(2-amino-3-carboxypropanamido)acetamido]hexanoic acid

Traditional Name

6-amino-2-[2-(2-amino-3-carboxypropanamido)acetamido]hexanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(NC(=O)CNC(=O)C(N)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H22N4O6/c13-4-2-1-3-8(12(21)22)16-9(17)6-15-11(20)7(14)5-10(18)19/h7-8H,1-6,13-14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)

InChI Key

PZXPWHFYZXTFBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid
Amine
Organic nitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Primary amine
Organonitrogen compound
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-7.5	ChemAxon
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.84 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	73.95 m³·mol⁻¹	ChemAxon
Polarizability	31.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Retention Times

Not Available

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14392868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14704057

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for Asp-Gly-Lys (HMDB0341289)

MOL for HMDB0341289 (Asp-Gly-Lys)

3D MOL for HMDB0341289 (Asp-Gly-Lys)

3D SDF for HMDB0341289 (Asp-Gly-Lys)

3D-SDF for HMDB0341289 (Asp-Gly-Lys)

PDB for HMDB0341289 (Asp-Gly-Lys)

3D PDB for HMDB0341289 (Asp-Gly-Lys)

SMILES for HMDB0341289 (Asp-Gly-Lys)

INCHI for HMDB0341289 (Asp-Gly-Lys)

Structure for HMDB0341289 (Asp-Gly-Lys)

3D Structure for HMDB0341289 (Asp-Gly-Lys)

Predicted Retention Times

Predicted Kovats Retention Indices