Showing metabocard for Glycylvaline (MMDBc0000468)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:38:27 UTC
Update Date2024-04-30 19:32:30 UTC
Metabolite IDMMDBc0000468
Metabolite Identification
Common NameGlycylvaline
DescriptionGlycylvaline is a dipeptide composed of glycine and valine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f922013e188>


  Mrv1652304062013432D          

 12 11  0  0  0  0            999 V2000
 9987.5362 9988.3060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.5362 9987.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9987.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.9660 9987.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.6796 9987.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9986.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8217 9988.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1072 9988.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8217 9989.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9988.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.9660 9988.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9989.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f922013e188>

HMDB0028854
     RDKit          3D
Glycylvaline
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.7624    0.1764    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    0.7310    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    1.2924   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.4285    0.5149 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8902   -0.0618    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.2131    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -0.6938    2.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.1560    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    0.6776   -0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -1.5386   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -2.0090   -1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -2.0796   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    0.9855    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.6594    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -0.0568    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.4694    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    2.2798   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    1.3696   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.6243   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -0.8310    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.3318   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287   -0.7398    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8540    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -0.0527   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    1.4069   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -2.9907    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  1
  5 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f922013e188>


  Mrv1652304062013432D          

 12 11  0  0  0  0            999 V2000
 9987.5362 9988.3060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.5362 9987.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9987.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.9660 9987.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.6796 9987.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9986.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8217 9988.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1072 9988.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8217 9989.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9988.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.9660 9988.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9989.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000468

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)[C@H](NC(=O)CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
STKYPAFSDFAEPH-LURJTMIESA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.2

> <EXACT_MASS>
174.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.58699599901992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-3.0606575357418633

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.77868029477095

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8116975726339217

> <JCHEM_PKA_STRONGEST_BASIC>
8.139565149280257

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
42.296400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gly-val

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f922013e188>

HMDB0028854
     RDKit          3D
Glycylvaline
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.7624    0.1764    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    0.7310    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    1.2924   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.4285    0.5149 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8902   -0.0618    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.2131    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -0.6938    2.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.1560    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    0.6776   -0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -1.5386   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -2.0090   -1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -2.0796   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    0.9855    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.6594    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -0.0568    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.4694    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    2.2798   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    1.3696   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.6243   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -0.8310    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.3318   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287   -0.7398    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8540    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -0.0527   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    1.4069   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -2.9907    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  1
  5 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

PDB for #<Metabolite:0x00007f922013e188>

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8643.4018644.838   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8643.4018643.300   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8644.7348642.528   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8646.0708643.300   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    8647.4028642.528   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0    8644.7348640.988   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8642.0678645.608   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8640.7338644.838   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8642.0678647.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8644.7348645.608   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8646.0708644.838   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8644.7348647.148   0.000  0.00  0.00           O+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for #<Metabolite:0x00007f922013e188>

COMPND    HMDB0028854
HETATM    1  C1  UNL     1      -2.762   0.176   0.930  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.405   0.731   0.494  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.594   1.292  -0.894  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.441  -0.429   0.515  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.890  -0.062   0.125  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.010  -0.213   0.980  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.807  -0.694   2.132  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.376   0.156   0.598  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.350   0.678  -0.755  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.944  -1.539  -0.352  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.217  -2.009  -1.264  1.00  0.00           O  
HETATM   12  O3  UNL     1      -2.197  -2.080  -0.189  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.296   0.986   1.477  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.626  -0.659   1.617  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.373  -0.057   0.040  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.080   1.469   1.229  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.067   2.280  -0.794  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.642   1.370  -1.453  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.322   0.624  -1.440  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.441  -0.831   1.551  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.046   0.332  -0.823  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.029  -0.740   0.578  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.800   0.854   1.321  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.342  -0.053  -1.472  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.086   1.407  -0.899  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.331  -2.991   0.234  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5   10   20
CONECT    5    6   21
CONECT    6    7    7    8
CONECT    8    9   22   23
CONECT    9   24   25
CONECT   10   11   11   12
CONECT   12   26
END
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SMILES for #<Metabolite:0x00007f922013e188>

CC(C)[C@H](NC(=O)CN)C(O)=O
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INCHI for #<Metabolite:0x00007f922013e188>

InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
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Synonyms
ValueSource
Gly-L-valChEBI
Glycyl-valineChEBI
GVChEBI
Glycylvaline, (L)-isomerHMDB
Glycylvaline, (D)-isomerHMDB
Gly-valHMDB
g-V DipeptideHMDB
GV DipeptideHMDB
Glycine valine dipeptideHMDB
Glycine-valine dipeptideHMDB
Glycyl-L-valineHMDB
N-Glycyl-L-valineHMDB
N-GlycylvalineHMDB
GlycylvalineChEBI
Molecular FormulaC7H14N2O3
Average Mass174.2
Monoisotopic Mass174.100442319
IUPAC Name(2S)-2-(2-aminoacetamido)-3-methylbutanoic acid
Traditional Namegly-val
CAS Registry NumberNot Available
SMILES
CC(C)[C@H](NC(=O)CN)C(O)=O
InChI Identifier
InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChI KeySTKYPAFSDFAEPH-LURJTMIESA-N