MiMeDB: Showing metabocard for GMP-Lysine (MMDBc0030192)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:57:47 UTC

Update Date

2022-08-31 17:40:33 UTC

Metabolite ID

MMDBc0030192

Metabolite Identification

Common Name

GMP-Lysine

Description

GMP-lysine is a member of the chemical class known as Purine Ribonucleoside Monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. GMP-lysine is a nucleotidyl-modified amino acid. The hinT gene product is capable of cleaving lysine from GMP and AMP. Though specific protein targets remain to be identified, it is has been hypothesized that Hint hydrolases may reverse nucleotidylylated protein modifications of lysine. In E. coli, the Hint-homologous hinT gene is required for resistance to elevated levels of certain salts.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05311207072D          

 38 40  0  0  0  0            999 V2000
    6.5990   -9.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -9.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8534   -9.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -9.3172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3147  -10.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7466  -10.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4010  -10.9626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2080  -11.1342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9930  -10.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4141  -11.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6205  -10.4197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7424   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742  -12.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556   -9.7297    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0279   -8.4922    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.4879  -13.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6604   -9.7905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9067  -11.7670    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   16.3278  -11.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4409  -10.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7879  -11.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5435  -11.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1678  -10.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7424  -10.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588  -10.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5838   -9.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858  -10.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0684   -9.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4569   -9.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713   -9.7297    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279  -10.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8182  -10.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5761  -10.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6888  -11.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0698  -11.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  1  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 17  4  1  0  0  0  0
  7 18  1  6  0  0  0
 19 16  2  0  0  0  0
 20  6  2  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 13  2  0  0  0  0
 22 16  1  0  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
 14 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 13  1  0  0  0  0
 27 15  2  0  0  0  0
 30  5  1  0  0  0  0
 31  8  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  2  0  0  0  0
 33 30  1  0  0  0  0
 33 32  1  0  0  0  0
  7 34  1  6  0  0  0
  8 35  1  6  0  0  0
 10 36  1  1  0  0  0
 11 37  1  1  0  0  0
 14 38  1  6  0  0  0
M  CHG  4  17   1  18   1  20   1  21  -1
M  RAD  1  20   2
M  END


  Mrv0541 05311207072D          

 38 40  0  0  0  0            999 V2000
    6.5990   -9.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -9.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8534   -9.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -9.3172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3147  -10.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7466  -10.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4010  -10.9626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2080  -11.1342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9930  -10.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4141  -11.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6205  -10.4197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7424   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742  -12.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556   -9.7297    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0279   -8.4922    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.4879  -13.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6604   -9.7905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9067  -11.7670    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   16.3278  -11.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4409  -10.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7879  -11.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5435  -11.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1678  -10.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7424  -10.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588  -10.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5838   -9.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858  -10.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0684   -9.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4569   -9.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713   -9.7297    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279  -10.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8182  -10.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5761  -10.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6888  -11.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0698  -11.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  1  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 17  4  1  0  0  0  0
  7 18  1  6  0  0  0
 19 16  2  0  0  0  0
 20  6  2  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 13  2  0  0  0  0
 22 16  1  0  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
 14 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 13  1  0  0  0  0
 27 15  2  0  0  0  0
 30  5  1  0  0  0  0
 31  8  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  2  0  0  0  0
 33 30  1  0  0  0  0
 33 32  1  0  0  0  0
  7 34  1  6  0  0  0
  8 35  1  6  0  0  0
 10 36  1  1  0  0  0
 11 37  1  1  0  0  0
 14 38  1  6  0  0  0
M  CHG  4  17   1  18   1  20   1  21  -1
M  RAD  1  20   2
M  END
> <DATABASE_ID>
MMDBc0030192

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]([NH3+])(CCCC[NH3+])C(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=[N+]C3=C2[N-]C(=N)N=C3O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N7O9P/c17-4-2-1-3-7(18)15(27)32-33(28,29)30-5-8-10(24)11(25)14(31-8)23-6-20-9-12(23)21-16(19)22-13(9)26/h6-8,10-11,14,24-25H,1-5,17-18H2,(H3-,19,21,22,26,28,29)/p+2/t7-,8-,10-,11-,14-/m1/s1

> <INCHI_KEY>
XRYPUFFHVWYVTB-BAYCTPFLSA-P

> <FORMULA>
C16H27N7O9P

> <MOLECULAR_WEIGHT>
492.4008

> <EXACT_MASS>
492.160787009

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.34908186423456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-5-{[({[(2R)-2,6-diazaniumylhexanoyl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-2-imino-3,9-dihydro-2H-7λ⁵-purin-7-ylium-3-id-7-yl

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-9.088860551852115

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.4710522362851544

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9397928178154089

> <JCHEM_PKA_STRONGEST_BASIC>
10.220491565713157

> <JCHEM_POLAR_SURFACE_AREA>
261.2899999999999

> <JCHEM_REFRACTIVITY>
160.19880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-5-[({[(2R)-2,6-diammoniohexanoyl]oxy(hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-2-imino-3H-7λ⁵-purin-7-ylium-3-id-7-yl

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N-1
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2   17                                                       
CONECT    5    8   30                                                       
CONECT    6   20   23                                                       
CONECT    7    3   15   18   34                                             
CONECT    8    5   10   31   35                                             
CONECT    9   12   13   20                                                  
CONECT   10    8   11   24   36                                             
CONECT   11   10   14   25   37                                             
CONECT   12    9   21   23                                                  
CONECT   13    9   22   26                                                  
CONECT   14   11   23   31   38                                             
CONECT   15    7   27   32                                                  
CONECT   16   19   21   22                                                  
CONECT   17    4                                                            
CONECT   18    7                                                            
CONECT   19   16                                                            
CONECT   20    6    9                                                       
CONECT   21   12   16                                                       
CONECT   22   13   16                                                       
CONECT   23    6   12   14                                                  
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   13                                                            
CONECT   27   15                                                            
CONECT   28   33                                                            
CONECT   29   33                                                            
CONECT   30    5   33                                                       
CONECT   31    8   14                                                       
CONECT   32   15   33                                                       
CONECT   33   28   29   30   32                                             
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   14                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

Synonyms

Not Available

Molecular Formula

C₁₆H₂₇N₇O₉P

Average Mass

492.4008

Monoisotopic Mass

492.160787009

IUPAC Name

9-[(2R,3R,4S,5R)-5-{[({[(2R)-2,6-diazaniumylhexanoyl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-2-imino-3,9-dihydro-2H-7λ⁵-purin-7-ylium-3-id-7-yl

Traditional Name

9-[(2R,3R,4S,5R)-5-[({[(2R)-2,6-diammoniohexanoyl]oxy(hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-2-imino-3H-7λ⁵-purin-7-ylium-3-id-7-yl

CAS Registry Number

Not Available

SMILES

[H][C@@]([NH3+])(CCCC[NH3+])C(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=[N+]C3=C2[N-]C(=N)N=C3O)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C16H25N7O9P/c17-4-2-1-3-7(18)15(27)32-33(28,29)30-5-8-10(24)11(25)14(31-8)23-6-20-9-12(23)21-16(19)22-13(9)26/h6-8,10-11,14,24-25H,1-5,17-18H2,(H3-,19,21,22,26,28,29)/p+2/t7-,8-,10-,11-,14-/m1/s1

InChI Key

XRYPUFFHVWYVTB-BAYCTPFLSA-P

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Monosaccharide phosphate
Alpha-amino acid or derivatives
Purine
Imidazopyrimidine
Hydroxypyrimidine
Monoalkyl phosphate
Acyl phosphate
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Secondary alcohol
Carboxylic acid salt
Amino acid or derivatives
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.17 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-9.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-0.94	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	261.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	160.2 m³·mol⁻¹	ChemAxon
Polarizability	45.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udl-1900400000-d2adc2bc04ebfedbcf70	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-5900100000-59adb316275c8ea07f5a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-9400000000-1fe770545d3d92c4dcb8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1121900000-53c73be399485ba765e9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9140100000-f00a21b0fca97d6a1cf1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-9110000000-26ff485d6a8c05953087	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	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

Not Available

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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]

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