MiMeDB: Showing metabocard for gamma-Glutamyl-L-putrescine (MMDBc0029923)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:47:00 UTC

Update Date

2022-08-31 17:37:39 UTC

Metabolite ID

MMDBc0029923

Metabolite Identification

Common Name

gamma-Glutamyl-L-putrescine

Description

Gamma-glutamyl-L-putrescine is involved in the putrescine degradation pathway.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0012230
     RDKit          3D
Gamma-glutamyl-L-putrescine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9644    1.6698   -1.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    1.7812   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.8605    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -0.5581    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.9372   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -0.8193    0.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.1409    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.5090   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.0264    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -1.3023    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.3679   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5489   -0.7860   -1.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.0171   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    1.5803   -0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    1.7086    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    2.5102   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    1.3201   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    1.6219   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    2.8136    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    1.1189    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    0.9529    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -0.6687   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -1.2473    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -0.3346   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -2.0106   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -0.5111    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -0.0111    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -1.7192    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -2.3491    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.2530    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.4435   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -1.1613   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -1.5064   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    2.7077    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 15 34  1  0
M  END


  Mrv0541 02241203512D          

 15 14  0  0  1  0            999 V2000
    7.3503   -7.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503   -7.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -4.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -8.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -6.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7792   -5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503   -2.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -9.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792   -2.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -5.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937   -5.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503   -2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -3.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029923

> <DATABASE_NAME>
MIME

> <SMILES>
NCCCCNC(=O)CC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1

> <INCHI_KEY>
WKGTVHGVLRCTCF-ZETCQYMHSA-N

> <FORMULA>
C9H19N3O3

> <MOLECULAR_WEIGHT>
217.2655

> <EXACT_MASS>
217.142641489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.614866586453935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(4-aminobutyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-4.308203879812384

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.005737221743207

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2431171174501134

> <JCHEM_PKA_STRONGEST_BASIC>
10.00301734862222

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
55.4664

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-L-glutamylputrescine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012230
     RDKit          3D
Gamma-glutamyl-L-putrescine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9644    1.6698   -1.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    1.7812   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.8605    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -0.5581    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.9372   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -0.8193    0.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.1409    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.5090   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.0264    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -1.3023    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.3679   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5489   -0.7860   -1.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.0171   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    1.5803   -0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    1.7086    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    2.5102   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    1.3201   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    1.6219   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    2.8136    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    1.1189    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    0.9529    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -0.6687   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -1.2473    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -0.3346   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -2.0106   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -0.5111    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -0.0111    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -1.7192    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -2.3491    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.2530    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.4435   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -1.1613   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -1.5064   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    2.7077    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 15 34  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      13.721 -14.627   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.721 -13.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.054  -7.697   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.388  -8.467   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.387 -15.397   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.054 -12.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.054  -6.157   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.388 -10.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.721  -5.387   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.387 -16.937   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      16.388  -5.387   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      15.054 -10.777   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      17.722 -10.777   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      13.721  -3.847   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.387  -6.157   0.000  0.00  0.00           O+0
CONECT    1    5    2                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1   10                                                       
CONECT    6    2   12                                                       
CONECT    7    3   11    9                                                  
CONECT    8    4   12   13                                                  
CONECT    9    7   14   15                                                  
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    6    8                                                       
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0012230
HETATM    1  N1  UNL     1      -3.964   1.670  -1.058  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.900   1.781  -0.106  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.112   0.860   1.080  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.184  -0.558   0.604  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.912  -0.937  -0.086  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.781  -0.819   0.809  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.513  -1.141   0.300  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.624  -1.509  -0.888  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.664  -1.026   1.192  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.948  -1.302   0.492  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.258  -0.368  -0.633  1.00  0.00           C  
HETATM   12  N3  UNL     1       4.549  -0.786  -1.202  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.396   1.017  -0.169  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.513   1.580  -0.207  1.00  0.00           O  
HETATM   15  O3  UNL     1       2.300   1.709   0.309  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.082   2.510  -1.652  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.858   1.320  -0.645  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.938   1.622  -0.618  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.849   2.814   0.332  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.066   1.119   1.596  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.291   0.953   1.819  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.057  -0.669  -0.100  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.385  -1.247   1.454  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.704  -0.335  -0.988  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.002  -2.011  -0.391  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.913  -0.511   1.797  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.652  -0.011   1.659  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.534  -1.719   2.071  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.922  -2.349   0.106  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.793  -1.253   1.223  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.525  -0.444  -1.459  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.132  -1.161  -0.430  1.00  0.00           H  
HETATM   33  H18 UNL     1       4.383  -1.506  -1.929  1.00  0.00           H  
HETATM   34  H19 UNL     1       2.292   2.708   0.292  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26
CONECT    7    8    8    9
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   13   31
CONECT   12   32   33
CONECT   13   14   14   15
CONECT   15   34
END

HMDB0012230
     RDKit          3D
Gamma-glutamyl-L-putrescine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9644    1.6698   -1.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    1.7812   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.8605    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -0.5581    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.9372   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -0.8193    0.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.1409    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.5090   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.0264    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -1.3023    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.3679   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5489   -0.7860   -1.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.0171   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    1.5803   -0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    1.7086    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    2.5102   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    1.3201   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    1.6219   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    2.8136    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    1.1189    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    0.9529    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -0.6687   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -1.2473    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -0.3346   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -2.0106   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -0.5111    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -0.0111    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -1.7192    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -2.3491    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.2530    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.4435   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -1.1613   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -1.5064   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    2.7077    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 15 34  1  0
M  END

Synonyms

Value	Source
g-Glutamyl-L-putrescine	Generator
Γ-glutamyl-L-putrescine	Generator
gamma-Glu-put	HMDB
gamma-Glutamyl-putrescine	HMDB
gamma-Glutamylputrescine	HMDB
gamma-L Glutamylputrescine	HMDB
gamma-L-Glutamylputrescine	HMDB
N-(4-Aminobutyl)-L-glutamine	HMDB

Molecular Formula

C₉H₁₉N₃O₃

Average Mass

217.2655

Monoisotopic Mass

217.142641489

IUPAC Name

(2S)-2-amino-4-[(4-aminobutyl)carbamoyl]butanoic acid

Traditional Name

gamma-L-glutamylputrescine

CAS Registry Number

Not Available

SMILES

NCCCCNC(=O)CC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1

InChI Key

WKGTVHGVLRCTCF-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:48005 )
L-glutamine derivative (CHEBI:48005 )
gamma-glutamylputrescine (CHEBI:48005 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	17.7 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.3	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	2.24	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	55.47 m³·mol⁻¹	ChemAxon
Polarizability	23.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00e9-9220000000-3692792059eddd8d9f96	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-8900000000-aab563ac8a20e723243f	2017-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0g4r-5960000000-6180b7658814525b0797	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05g0-9600000000-f8149e3203a0b1d7aced	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-e06ccbcc40dccfcaffc0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1690000000-e23420d285d0b5032a09	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kk-6920000000-aab09866c47cb1656ce2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0076-9200000000-14640b35aad6a5f4e420	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-0490000000-6bc9f244b715f8e50983	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4970000000-8697edbdcab7a385d0d5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-237772c5fd2e73d9777b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2090000000-cfa5ea65ae63fcdc766b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-008i-8920000000-15903d56fd570da0c9a4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-3a89ef16c334673591db	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Archaea/Archaea	nah	1

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0012230

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028873

KNApSAcK ID

Not Available

Chemspider ID

20148392

KEGG Compound ID

C15699

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20841830

PDB ID

Not Available

ChEBI ID

48005

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for gamma-Glutamyl-L-putrescine (MMDBc0029923)

MOL for #<Metabolite:0x00007fdb1a5ccba8>

3D MOL for #<Metabolite:0x00007fdb1a5ccba8>

3D SDF for #<Metabolite:0x00007fdb1a5ccba8>

3D-SDF for #<Metabolite:0x00007fdb1a5ccba8>

PDB for #<Metabolite:0x00007fdb1a5ccba8>

3D PDB for #<Metabolite:0x00007fdb1a5ccba8>

SMILES for #<Metabolite:0x00007fdb1a5ccba8>

INCHI for #<Metabolite:0x00007fdb1a5ccba8>

Structure for #<Metabolite:0x00007fdb1a5ccba8>

3D Structure for #<Metabolite:0x00007fdb1a5ccba8>