MiMeDB: Showing metabocard for N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate (MMDBc0056113)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:17:01 UTC

Update Date

2022-08-12 20:09:35 UTC

Metabolite ID

MMDBc0056113

Metabolite Identification

Common Name

N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate

Description

N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate 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. Based on a literature review very few articles have been published on N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652306172222172D          

 27 26  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 10  2  0  0  0  0
 11 17  1  6  0  0  0
 17 12  2  0  0  0  0
 10 18  1  4  0  0  0
 12 19  1  4  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24  6  1  0  0  0  0
  8 25  1  1  0  0  0
  9 26  1  1  0  0  0
 11 27  1  6  0  0  0
M  CHG  1  18  -1
M  END

  Mrv1652306172222172D          

 27 26  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 10  2  0  0  0  0
 11 17  1  6  0  0  0
 17 12  2  0  0  0  0
 10 18  1  4  0  0  0
 12 19  1  4  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24  6  1  0  0  0  0
  8 25  1  1  0  0  0
  9 26  1  1  0  0  0
 11 27  1  6  0  0  0
M  CHG  1  18  -1
M  END
> <DATABASE_ID>
MMDBc0056113

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCCC([O-])=N[C@@]([H])(CS)C(O)=N[C@]([H])(C(C)C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/t8-,9-,11+/m0/s1

> <INCHI_KEY>
BYEIJZFKOAXBBV-ATZCPNFKSA-M

> <FORMULA>
C14H24N3O6S

> <MOLECULAR_WEIGHT>
362.42

> <EXACT_MASS>
362.139130259

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.859475511473946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-amino-5-carboxy-N-[(1R)-1-{[(1R)-1-carboxy-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]pentanecarboximidate

> <JCHEM_LOGP>
-1.393834867975655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5924895841877866

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0791267981076316

> <JCHEM_PKA_STRONGEST_BASIC>
9.422145288671754

> <JCHEM_POLAR_SURFACE_AREA>
168.62999999999997

> <JCHEM_REFRACTIVITY>
98.79910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-amino-5-carboxy-N-[(1R)-1-{[(1R)-1-carboxy-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]pentanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       6.668  -5.390   0.000  0.00  0.00           S+0
HETATM   25  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      13.337  -1.540   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3   10                                                       
CONECT    6    9   24                                                       
CONECT    7    1    2   11                                                  
CONECT    8    4   13   15   25                                             
CONECT    9    6   12   16   26                                             
CONECT   10    5   16   18                                                  
CONECT   11    7   14   17   27                                             
CONECT   12    9   17   19                                                  
CONECT   13    8   20   21                                                  
CONECT   14   11   22   23                                                  
CONECT   15    8                                                            
CONECT   16    9   10                                                       
CONECT   17   11   12                                                       
CONECT   18   10                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   14                                                            
CONECT   24    6                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   11                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

Synonyms

Value	Source
N-[(5S)-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine	ChEBI
N-[(5S)-5-Ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinic acid	Generator

Molecular Formula

C₁₄H₂₄N₃O₆S

Average Mass

362.42

Monoisotopic Mass

362.139130259

IUPAC Name

(5S)-5-amino-5-carboxy-N-[(1R)-1-{[(1R)-1-carboxy-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]pentanecarboximidate

Traditional Name

(5S)-5-amino-5-carboxy-N-[(1R)-1-{[(1R)-1-carboxy-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]pentanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCCC([O-])=N[C@@]([H])(CS)C(O)=N[C@]([H])(C(C)C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/t8-,9-,11+/m0/s1

InChI Key

BYEIJZFKOAXBBV-ATZCPNFKSA-M

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate (MMDBc0056113)

MOL for #<Metabolite:0x000056230821f5f8>

3D MOL for #<Metabolite:0x000056230821f5f8>

3D SDF for #<Metabolite:0x000056230821f5f8>

3D-SDF for #<Metabolite:0x000056230821f5f8>

PDB for #<Metabolite:0x000056230821f5f8>

3D PDB for #<Metabolite:0x000056230821f5f8>

SMILES for #<Metabolite:0x000056230821f5f8>

INCHI for #<Metabolite:0x000056230821f5f8>

Structure for #<Metabolite:0x000056230821f5f8>

3D Structure for #<Metabolite:0x000056230821f5f8>