NP-MRD: Showing NP-Card for gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine (NP0334923)

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Record Information

Version

2.0

Created at

2024-09-10 23:05:20 UTC

Updated at

2024-09-10 23:05:20 UTC

NP-MRD ID

NP0334923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine

Description

Gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine is also known as g-L-glutamyl-g-L-glutamyl-L-methionine. Based on a literature review very few articles have been published on gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301372D          

 27 26  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  1  1  0  0  0  0
 27  7  1  0  0  0  0
M  END


  Mrv2104 05262301372D          

 27 26  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  1  1  0  0  0  0
 27  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCC(NC(=O)CCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H25N3O8S/c1-27-7-6-10(15(25)26)18-12(20)5-3-9(14(23)24)17-11(19)4-2-8(16)13(21)22/h8-10H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)

> <INCHI_KEY>
OGZNUDJBIAOLAA-UHFFFAOYNA-N

> <FORMULA>
C15H25N3O8S

> <MOLECULAR_WEIGHT>
407.44

> <EXACT_MASS>
407.136235951

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.92693353363113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl)carbamoyl]butanoic acid

> <JCHEM_LOGP>
-4.1606863347794585

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.346090640944315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9227016052055097

> <JCHEM_PKA_STRONGEST_BASIC>
9.312060536696539

> <JCHEM_POLAR_SURFACE_AREA>
196.11999999999998

> <JCHEM_REFRACTIVITY>
93.76159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.930  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.620  13.337   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       6.160   8.002   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.620   2.667   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       8.470   9.336   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.930   1.334   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.160  16.004   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.470  14.671   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.240   8.002   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.240   5.335   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   27                                                            
CONECT    2    4    8                                                       
CONECT    3    5    9                                                       
CONECT    4    2   11                                                       
CONECT    5    3   12                                                       
CONECT    6    7   10                                                       
CONECT    7    6   27                                                       
CONECT    8    2   13   16                                                  
CONECT    9    3   14   17                                                  
CONECT   10    6   15   18                                                  
CONECT   11    4   17   19                                                  
CONECT   12    5   18   20                                                  
CONECT   13    8   21   22                                                  
CONECT   14    9   23   24                                                  
CONECT   15   10   25   26                                                  
CONECT   16    8                                                            
CONECT   17    9   11                                                       
CONECT   18   10   12                                                       
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   15                                                            
CONECT   27    1    7                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
g-L-Glutamyl-g-L-glutamyl-L-methionine	Generator
Γ-L-glutamyl-γ-L-glutamyl-L-methionine	Generator

Chemical Formula

C₁₅H₂₅N₃O₈S

Average Mass

407.4400 Da

Monoisotopic Mass

407.13624 Da

IUPAC Name

2-amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl)carbamoyl]butanoic acid

Traditional Name

2-amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl)carbamoyl]butanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)CCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1/C15H25N3O8S/c1-27-7-6-10(15(25)26)18-12(20)5-3-9(14(23)24)17-11(19)4-2-8(16)13(21)22/h8-10H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)

InChI Key

OGZNUDJBIAOLAA-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-4.2	ChemAxon
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.12 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	93.76 m³·mol⁻¹	ChemAxon
Polarizability	39.93 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine (NP0334923)

MOL for NP0334923 (gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine)

3D MOL for NP0334923 (gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine)

3D SDF for NP0334923 (gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine)

3D-SDF for NP0334923 (gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine)

PDB for NP0334923 (gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine)

3D PDB for NP0334923 (gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine)

SMILES for NP0334923 (gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine)

INCHI for NP0334923 (gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine)

Structure for NP0334923 (gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine)

3D Structure for NP0334923 (gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine)