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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-06-18 17:42:33 UTC

Update Date

2023-02-21 17:30:07 UTC

HMDB ID

HMDB0060656

Secondary Accession Numbers

HMDB60656

Metabolite Identification

Common Name

Monoethylglycinexylidide

Description

Monoethylglycinexylidide, also known as norlidocaine or MEGX, belongs to the class of organic compounds known as alpha-amino acid amides. These are amide derivatives of alpha-amino acids. Monoethylglycinexylidide is a very strong basic compound (based on its pKa). Monoethylglycinexylidide is a metabolite of lidocaine, also known as lignocaine. Lidocaine (trade name: Xylocaine) is a common local anesthetic and antiarrhythmic drug. Lidocaine is used topically to relieve itching, burning, and pain from skin inflammations, is injected as a dental anesthetic, or is injected as a local anesthetic for minor surgery (Wikipedia). Monoethylglycinexylidide and formaldehyde can be biosynthesized from lidocaine via the enzymes cytochrome P450 1A2 and cytochrome P450 3A4.

Structure

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

HMDB0060656
     RDKit          3D
Monoethylglycinexylidide
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.7369   -0.6037    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315   -0.1067    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -0.1266    0.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    0.3683   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    0.4190   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.8349   -1.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    0.0141    0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.0586    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.1715    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    2.3526    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    1.2664    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    0.1891    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876   -0.9527   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -1.0261   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -2.2611   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -1.7008    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.3983    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -0.0505    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.8343   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.8911    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -1.1005    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -0.3080   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.3905   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -0.3318    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    2.8356    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    3.0936    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    2.1170    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    2.1652    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949    0.2732    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -1.8029   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -3.1190   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -2.3288   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -2.3889   -0.1764 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
M  END


  Mrv1652311181918492D          

 15 15  0  0  0  0            999 V2000
    7.1321   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181   -0.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321   -1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -1.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720   -1.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181   -2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060656

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNCC(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)

> <INCHI_KEY>
WRMRXPASUROZGT-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O

> <MOLECULAR_WEIGHT>
206.2841

> <EXACT_MASS>
206.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.00478339236127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
2.103057467666667

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.785018169186632

> <JCHEM_PKA_STRONGEST_BASIC>
8.581287182386127

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
63.886300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monoethylglycinexylidide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060656
     RDKit          3D
Monoethylglycinexylidide
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.7369   -0.6037    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315   -0.1067    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -0.1266    0.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    0.3683   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    0.4190   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.8349   -1.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    0.0141    0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.0586    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.1715    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    2.3526    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    1.2664    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    0.1891    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876   -0.9527   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -1.0261   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -2.2611   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -1.7008    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.3983    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -0.0505    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.8343   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.8911    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -1.1005    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -0.3080   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.3905   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -0.3318    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    2.8356    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    3.0936    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    2.1170    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    2.1652    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949    0.2732    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -1.8029   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -3.1190   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -2.3288   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -2.3889   -0.1764 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
M  END

HEADER    PROTEIN                                 18-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-NOV-19         0                                  
HETATM    1  C   UNK     0      13.313  -2.015   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      11.980  -1.243   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      10.640  -2.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.313  -3.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.646  -1.235   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.640  -3.558   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       7.974  -2.015   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.307  -1.243   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.979  -3.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.979  -1.991   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.646  -4.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.623   0.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.980  -4.329   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.626  -1.243   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.293  -2.015   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6    8                                                  
CONECT    4    1   11   13                                                  
CONECT    5    1   10   12                                                  
CONECT    6    3                                                            
CONECT    7    8   14                                                       
CONECT    8    7    3                                                       
CONECT    9   10   11                                                       
CONECT   10    9    5                                                       
CONECT   11    4    9                                                       
CONECT   12    5                                                            
CONECT   13    4                                                            
CONECT   14    7   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0060656
HETATM    1  C1  UNL     1       4.737  -0.604   1.565  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.031  -0.107   0.330  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.586  -0.127   0.467  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.045   0.368  -0.772  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.591   0.419  -0.816  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.015   0.835  -1.850  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.225   0.014   0.273  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.640   0.059   0.243  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.322   1.172   0.653  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.562   2.353   1.137  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.694   1.266   0.644  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.428   0.189   0.201  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.788  -0.953  -0.221  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.391  -1.026  -0.203  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.745  -2.261  -0.661  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.638  -1.701   1.672  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.820  -0.398   1.420  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.433  -0.051   2.481  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.273  -0.834  -0.488  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.367   0.891   0.049  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.283  -1.100   0.666  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.436  -0.308  -1.582  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.440   1.390  -0.931  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.225  -0.332   1.135  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.157   2.836   1.941  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.547   3.094   0.294  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.561   2.117   1.498  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.216   2.165   0.975  1.00  0.00           H  
HETATM   29  H14 UNL     1      -5.495   0.273   0.198  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.348  -1.803  -0.570  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.400  -3.119  -0.367  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.649  -2.329  -1.772  1.00  0.00           H  
HETATM   33  H18 UNL     1      -0.754  -2.389  -0.176  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21
CONECT    4    5   22   23
CONECT    5    6    6    7
CONECT    7    8   24
CONECT    8    9    9   14
CONECT    9   10   11
CONECT   10   25   26   27
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   15
CONECT   15   31   32   33
END

HMDB0060656
     RDKit          3D
Monoethylglycinexylidide
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.7369   -0.6037    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315   -0.1067    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -0.1266    0.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    0.3683   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    0.4190   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.8349   -1.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    0.0141    0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.0586    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.1715    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    2.3526    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    1.2664    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    0.1891    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876   -0.9527   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -1.0261   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -2.2611   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -1.7008    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.3983    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -0.0505    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.8343   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.8911    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -1.1005    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -0.3080   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.3905   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -0.3318    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    2.8356    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    3.0936    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    2.1170    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    2.1652    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949    0.2732    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -1.8029   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -3.1190   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -2.3288   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -2.3889   -0.1764 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Ethylamino-2',6'-acetoxylidide	ChEBI
2-Ethylamino-2,6-acetoxylidine	ChEBI
Ethylglycylxylidide	ChEBI
Lidocaine N-de-ethylated metabolite	ChEBI
N-(2,6-Dimethylphenyl)-2-(ethylamino)acetamide	ChEBI
N-Ethylglycinexylidide	ChEBI
Norlidocaine	ChEBI
Omega-(ethylamino)-2',6'-dimethylacetanilide	ChEBI
MEGX	HMDB
Monoethylglycinexylidide, 3H,1-(14)C-labeled	HMDB
Monoethylglycinexylidide monohydrochloride	HMDB
2-(Ethylamino)-2',6'-acetoxylidide	HMDB
2-(Ethylamino)-2’,6’-acetoxylidide	HMDB
Monoethylglycinexylidide	HMDB
Monoethylglycylxylidide	HMDB
N-(N-Ethylglycyl)-2,6-xylidine	HMDB
omega-Ethylamino-2',6'-dimethylacetanilide	HMDB
ω-Ethylamino-2',6'-dimethylacetanilide	HMDB
ω-Ethylamino-2’,6’-dimethylacetanilide	HMDB

Chemical Formula

C₁₂H₁₈N₂O

Average Molecular Weight

206.2841

Monoisotopic Molecular Weight

206.141913208

IUPAC Name

N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide

Traditional Name

monoethylglycinexylidide

CAS Registry Number

7728-40-7

SMILES

CCNCC(=O)NC1=C(C)C=CC=C1C

InChI Identifier

InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)

InChI Key

WRMRXPASUROZGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Anilide
N-arylamide
M-xylene
Xylene
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Secondary amine
Secondary aliphatic amine
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amino acid amide (CHEBI:222828 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060656)

Organ

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060656)
Feces (PMID: 28701177)

Cellular substructure

Cytoplasm (HMDB: HMDB0060656)
Membrane (HMDB: HMDB0060656)

Source

Endogenous

Endogenous (HMDB: HMDB0060656)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Lidocaine (Antiarrhythmic) Action Pathway (PathBank: SMP0000328)
Lidocaine (Local Anaesthetic) Action Pathway (PathBank: SMP0000398)

Metabolic pathway

Lidocaine (Local Anaesthetic) Metabolism Pathway (PathBank: SMP0000620)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	1.42	ALOGPS
logP	2.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	8.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	63.89 m³·mol⁻¹	ChemAxon
Polarizability	24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.783	31661259
DarkChem	[M-H]-	148.221	31661259
DeepCCS	[M+H]+	149.367	30932474
DeepCCS	[M-H]-	146.989	30932474
DeepCCS	[M-2H]-	182.102	30932474
DeepCCS	[M+Na]+	157.655	30932474
AllCCS	[M+H]+	147.1	32859911
AllCCS	[M+H-H2O]+	143.2	32859911
AllCCS	[M+NH4]+	150.7	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	151.6	32859911
AllCCS	[M+Na-2H]-	152.4	32859911
AllCCS	[M+HCOO]-	153.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.99 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7163 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	989.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	232.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	47.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	273.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	351.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	249.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	714.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	290.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	792.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	334.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	330.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	120.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Monoethylglycinexylidide	CCNCC(=O)NC1=C(C)C=CC=C1C	2338.2	Standard polar	33892256
Monoethylglycinexylidide	CCNCC(=O)NC1=C(C)C=CC=C1C	1786.5	Standard non polar	33892256
Monoethylglycinexylidide	CCNCC(=O)NC1=C(C)C=CC=C1C	1841.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Monoethylglycinexylidide,1TMS,isomer #1	CCN(CC(=O)NC1=C(C)C=CC=C1C)[Si](C)(C)C	1936.9	Semi standard non polar	33892256
Monoethylglycinexylidide,1TMS,isomer #1	CCN(CC(=O)NC1=C(C)C=CC=C1C)[Si](C)(C)C	1872.7	Standard non polar	33892256
Monoethylglycinexylidide,1TMS,isomer #1	CCN(CC(=O)NC1=C(C)C=CC=C1C)[Si](C)(C)C	2466.2	Standard polar	33892256
Monoethylglycinexylidide,1TMS,isomer #2	CCNCC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C	1702.4	Semi standard non polar	33892256
Monoethylglycinexylidide,1TMS,isomer #2	CCNCC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C	1781.9	Standard non polar	33892256
Monoethylglycinexylidide,1TMS,isomer #2	CCNCC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C	2157.5	Standard polar	33892256
Monoethylglycinexylidide,2TMS,isomer #1	CCN(CC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C)[Si](C)(C)C	1797.1	Semi standard non polar	33892256
Monoethylglycinexylidide,2TMS,isomer #1	CCN(CC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C)[Si](C)(C)C	1921.8	Standard non polar	33892256
Monoethylglycinexylidide,2TMS,isomer #1	CCN(CC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C)[Si](C)(C)C	2134.6	Standard polar	33892256
Monoethylglycinexylidide,1TBDMS,isomer #1	CCN(CC(=O)NC1=C(C)C=CC=C1C)[Si](C)(C)C(C)(C)C	2150.4	Semi standard non polar	33892256
Monoethylglycinexylidide,1TBDMS,isomer #1	CCN(CC(=O)NC1=C(C)C=CC=C1C)[Si](C)(C)C(C)(C)C	2078.4	Standard non polar	33892256
Monoethylglycinexylidide,1TBDMS,isomer #1	CCN(CC(=O)NC1=C(C)C=CC=C1C)[Si](C)(C)C(C)(C)C	2559.2	Standard polar	33892256
Monoethylglycinexylidide,1TBDMS,isomer #2	CCNCC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C(C)(C)C	1923.2	Semi standard non polar	33892256
Monoethylglycinexylidide,1TBDMS,isomer #2	CCNCC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C(C)(C)C	1994.0	Standard non polar	33892256
Monoethylglycinexylidide,1TBDMS,isomer #2	CCNCC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C(C)(C)C	2292.7	Standard polar	33892256
Monoethylglycinexylidide,2TBDMS,isomer #1	CCN(CC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2325.8	Semi standard non polar	33892256
Monoethylglycinexylidide,2TBDMS,isomer #1	CCN(CC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2322.8	Standard non polar	33892256
Monoethylglycinexylidide,2TBDMS,isomer #1	CCN(CC(=O)N(C1=C(C)C=CC=C1C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2389.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Monoethylglycinexylidide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9700000000-59871f7e43874a6af753	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoethylglycinexylidide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoethylglycinexylidide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 15V, Positive-QTOF	splash10-0a4i-9030000000-1e8c79f631ca8ed33633	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 30V, Positive-QTOF	splash10-0a4i-9010000000-29c66d7f62e059d77b2c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 45V, Positive-QTOF	splash10-0a4i-9000000000-6c644067087991a7ecb1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 120V, Positive-QTOF	splash10-0a4i-9100000000-e56658554049cc07779c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 90V, Positive-QTOF	splash10-0a4i-9000000000-99b05b954ee15f4eefb0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 30V, Positive-QTOF	splash10-0fk9-0900000000-ae83455c6a9a99b200ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 75V, Positive-QTOF	splash10-0a4i-9000000000-cf90d6186b3be90f2402	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 20V, Positive-QTOF	splash10-0a4i-9000000000-218972f5c57a26404e71	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 40V, Positive-QTOF	splash10-0a4i-9000000000-893dde12a40737b94603	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 10V, Positive-QTOF	splash10-0a4i-9010000000-638af66bdbd0035ebd75	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 50V, Positive-QTOF	splash10-014i-0900000000-eda489b5d46d0c474802	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 40V, Positive-QTOF	splash10-00di-0900000000-f8983882a261ea7ea6a8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 10V, Positive-QTOF	splash10-0a4i-0090000000-47b1e77b7eac9395636e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 30V, Positive-QTOF	splash10-0fk9-0900000000-cbf2c13b2a6f321172bb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 20V, Positive-QTOF	splash10-0kmi-0930000000-96aab8eb554bbefb5784	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Monoethylglycinexylidide 40V, Positive-QTOF	splash10-00di-0900000000-b6ca77499d9c16e44522	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoethylglycinexylidide 10V, Positive-QTOF	splash10-0a4i-9030000000-b30eeaf4741641f18682	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoethylglycinexylidide 20V, Positive-QTOF	splash10-0a4i-9100000000-7bcf920a7c1f71061bd3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoethylglycinexylidide 40V, Positive-QTOF	splash10-0a6r-9000000000-67742f48ee8088bdd523	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoethylglycinexylidide 10V, Negative-QTOF	splash10-0a4i-0290000000-01db66bd1dc1702ff20a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoethylglycinexylidide 20V, Negative-QTOF	splash10-0ab9-5980000000-47d25e48c36e75d3740c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoethylglycinexylidide 40V, Negative-QTOF	splash10-00dl-4900000000-26847048db306bbbfda5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoethylglycinexylidide 10V, Positive-QTOF	splash10-0a4i-9050000000-c8d0835038a41fabcccc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoethylglycinexylidide 20V, Positive-QTOF	splash10-0a4i-9000000000-1da382a29feac0562002	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoethylglycinexylidide 40V, Positive-QTOF	splash10-0a4l-9000000000-fd74ebb510c03728eb09	2021-10-12	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Kidney
Liver
Placenta

Pathways

Name	SMPDB/PathBank	KEGG
Lidocaine (Local Anaesthetic) Action Pathway		Not Available
Lidocaine (Local Anaesthetic) Metabolism Pathway		Not Available
Lidocaine (Antiarrhythmic) Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	28701177	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Both	Sepsis	28701177	details

Associated Disorders and Diseases

Disease References

Sepsis
Stewart CJ, Embleton ND, Marrs ECL, Smith DP, Fofanova T, Nelson A, Skeath T, Perry JD, Petrosino JF, Berrington JE, Cummings SP: Longitudinal development of the gut microbiome and metabolome in preterm neonates with late onset sepsis and healthy controls. Microbiome. 2017 Jul 12;5(1):75. doi: 10.1186/s40168-017-0295-1. [PubMed:28701177 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22824

KEGG Compound ID

C16561

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24415

PDB ID

Not Available

ChEBI ID

222828

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Monoethylglycinexylidide (HMDB0060656)

MOL for HMDB0060656 (Monoethylglycinexylidide)

3D MOL for HMDB0060656 (Monoethylglycinexylidide)

3D SDF for HMDB0060656 (Monoethylglycinexylidide)

3D-SDF for HMDB0060656 (Monoethylglycinexylidide)

PDB for HMDB0060656 (Monoethylglycinexylidide)

3D PDB for HMDB0060656 (Monoethylglycinexylidide)

SMILES for HMDB0060656 (Monoethylglycinexylidide)

INCHI for HMDB0060656 (Monoethylglycinexylidide)

Structure for HMDB0060656 (Monoethylglycinexylidide)

3D Structure for HMDB0060656 (Monoethylglycinexylidide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra