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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:50:53 UTC

Update Date

2021-09-14 15:45:14 UTC

HMDB ID

HMDB0061146

Secondary Accession Numbers

HMDB61146

Metabolite Identification

Common Name

Hydroxy-lacosamide

Description

Hydroxy-lacosamide is a metabolite of lacosamide. Lacosamide (formerly known as erlosamide) is a medication developed by UCB for the adjunctive treatment of partial-onset seizures and diabetic neuropathic pain marketed under the trade name Vimpat. The U.S. Food and Drug Administration accepted UCB's New Drug Application for lacosamide as of November 29, 2007, beginning the approval process for the drug. (Wikipedia)

Structure

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

HMDB0061146
     RDKit          3D
Hydroxy-lacosamide
 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.1352   -2.3366   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -2.0436    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -1.7342    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -0.6227   -0.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4560    0.6872    0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    1.2320   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952    2.7063   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    3.3252   -1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    3.1080    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -0.1118   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    0.8316   -1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -0.5977   -0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638    0.2802    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.2056   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    1.1980   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    1.1402   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    0.1142   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687    0.0911   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -0.9571    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -0.8778    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -1.5031   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -2.6683   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -3.1764    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -1.8238    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -2.6848   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -0.7513   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    1.2489    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    0.7302   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    0.9301   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    2.7478    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -1.6569   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    1.3753   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    0.3417    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    1.9315   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    2.0617   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    0.7978   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -1.8237    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.7151    0.9683 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
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  6
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END


  Mrv0541 07221312502D          

 20 20  0  0  0  0            999 V2000
   -0.5598    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -0.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -0.1473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8466   -0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061146

> <DATABASE_NAME>
hmdb

> <SMILES>
COC[C@@H](NCC(O)=O)C(=O)NCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O5/c1-20-8-11(14-7-12(17)18)13(19)15-6-9-2-4-10(16)5-3-9/h2-5,11,14,16H,6-8H2,1H3,(H,15,19)(H,17,18)/t11-/m1/s1

> <INCHI_KEY>
RBFMZJMSICTYCA-LLVKDONJSA-N

> <FORMULA>
C13H18N2O5

> <MOLECULAR_WEIGHT>
282.2924

> <EXACT_MASS>
282.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.995251720445935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1R)-1-{[(4-hydroxyphenyl)methyl]carbamoyl}-2-methoxyethyl]amino}acetic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-2.592952388170914

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.490346612997259

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9819584050438106

> <JCHEM_PKA_STRONGEST_BASIC>
6.9538702175893246

> <JCHEM_POLAR_SURFACE_AREA>
107.89

> <JCHEM_REFRACTIVITY>
70.9638

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(1R)-1-{[(4-hydroxyphenyl)methyl]carbamoyl}-2-methoxyethyl]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061146
     RDKit          3D
Hydroxy-lacosamide
 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.1352   -2.3366   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -2.0436    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -1.7342    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -0.6227   -0.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4560    0.6872    0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    1.2320   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952    2.7063   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    3.3252   -1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    3.1080    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -0.1118   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    0.8316   -1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -0.5977   -0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638    0.2802    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.2056   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    1.1980   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    1.1402   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    0.1142   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687    0.0911   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -0.9571    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -0.8778    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -1.5031   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -2.6683   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -3.1764    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -1.8238    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -2.6848   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -0.7513   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    1.2489    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    0.7302   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    0.9301   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    2.7478    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -1.6569   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    1.3753   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    0.3417    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    1.9315   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    2.0617   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    0.7978   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -1.8237    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.7151    0.9683 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
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  6
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -1.045   2.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.379   1.265   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.379  -0.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.045  -1.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.289  -0.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.289   1.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.712  -1.045   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -5.046  -0.275   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -6.380  -1.045   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.713  -0.275   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -9.047  -1.045   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -10.381  -0.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.714  -1.045   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -13.048  -0.275   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.380  -2.585   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.713   1.265   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.047   2.035   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.047   3.575   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -11.714  -2.585   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.622   2.035   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1   20                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13                                                            
CONECT   15    9                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   13                                                            
CONECT   20    6                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0061146
HETATM    1  C1  UNL     1      -4.135  -2.337  -0.124  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.211  -2.044   0.844  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.965  -1.734   0.339  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.953  -0.623  -0.600  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.456   0.687   0.039  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.614   1.232  -0.544  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.795   2.706  -0.596  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.635   3.325  -1.369  1.00  0.00           O  
HETATM    9  O3  UNL     1      -4.185   3.108   0.643  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.607  -0.112  -0.876  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.481   0.832  -1.687  1.00  0.00           O  
HETATM   12  N2  UNL     1       0.537  -0.598  -0.232  1.00  0.00           N  
HETATM   13  C7  UNL     1       1.564   0.280   0.094  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.901   0.206  -0.014  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.720   1.198  -0.620  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.934   1.140  -0.693  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.728   0.114  -0.209  1.00  0.00           C  
HETATM   18  O5  UNL     1       7.069   0.091  -0.259  1.00  0.00           O  
HETATM   19  C12 UNL     1       5.004  -0.957   0.372  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.626  -0.878   0.457  1.00  0.00           C  
HETATM   21  H1  UNL     1      -4.710  -1.503  -0.515  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.520  -2.668  -1.067  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.757  -3.176   0.134  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.180  -1.824   1.086  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.810  -2.685  -0.385  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.545  -0.751  -1.448  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.764   1.249   0.458  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.554   0.730  -0.311  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.362   0.930  -1.669  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.055   2.748   1.065  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.814  -1.657  -0.148  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.150   1.375  -0.075  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.358   0.342   1.340  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.085   1.931  -1.215  1.00  0.00           H  
HETATM   35  H15 UNL     1       5.572   2.062  -1.011  1.00  0.00           H  
HETATM   36  H16 UNL     1       7.552   0.798  -0.770  1.00  0.00           H  
HETATM   37  H17 UNL     1       5.551  -1.824   0.688  1.00  0.00           H  
HETATM   38  H18 UNL     1       3.128  -1.715   0.968  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4   24   25
CONECT    4    5   10   26
CONECT    5    6   27
CONECT    6    7   28   29
CONECT    7    8    8    9
CONECT    9   30
CONECT   10   11   11   12
CONECT   12   13   31
CONECT   13   14   32   33
CONECT   14   15   15   20
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18   19
CONECT   18   36
CONECT   19   20   20   37
CONECT   20   38
END

HMDB0061146
     RDKit          3D
Hydroxy-lacosamide
 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.1352   -2.3366   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -2.0436    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -1.7342    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -0.6227   -0.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4560    0.6872    0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    1.2320   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952    2.7063   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    3.3252   -1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    3.1080    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -0.1118   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    0.8316   -1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -0.5977   -0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638    0.2802    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.2056   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    1.1980   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    1.1402   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    0.1142   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687    0.0911   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -0.9571    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -0.8778    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -1.5031   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -2.6683   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -3.1764    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -1.8238    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -2.6848   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -0.7513   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    1.2489    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    0.7302   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    0.9301   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    2.7478    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -1.6569   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    1.3753   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    0.3417    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    1.9315   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    2.0617   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    0.7978   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -1.8237    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.7151    0.9683 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
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  6
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₈N₂O₅

Average Molecular Weight

282.2924

Monoisotopic Molecular Weight

282.121571696

IUPAC Name

2-{[(1R)-1-{[(4-hydroxyphenyl)methyl]carbamoyl}-2-methoxyethyl]amino}acetic acid

Traditional Name

{[(1R)-1-{[(4-hydroxyphenyl)methyl]carbamoyl}-2-methoxyethyl]amino}acetic acid

CAS Registry Number

Not Available

SMILES

COC[C@@H](NCC(O)=O)C(=O)NCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C13H18N2O5/c1-20-8-11(14-7-12(17)18)13(19)15-6-9-2-4-10(16)5-3-9/h2-5,11,14,16H,6-8H2,1H3,(H,15,19)(H,17,18)/t11-/m1/s1

InChI Key

RBFMZJMSICTYCA-LLVKDONJSA-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
Alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Secondary amine
Dialkyl ether
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0061146)
Kidney (HMDB: HMDB0061146)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061146)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061146)

Cellular substructure

Cytoplasm (HMDB: HMDB0061146)

Process

Not Available

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	1.16 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	6.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	70.96 m³·mol⁻¹	ChemAxon
Polarizability	29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	167.825	31661259
DarkChem	[M-H]-	166.704	31661259
DeepCCS	[M+H]+	167.865	30932474
DeepCCS	[M-H]-	165.507	30932474
DeepCCS	[M-2H]-	198.393	30932474
DeepCCS	[M+Na]+	173.958	30932474
AllCCS	[M+H]+	164.2	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	167.1	32859911
AllCCS	[M+Na]+	168.0	32859911
AllCCS	[M-H]-	165.3	32859911
AllCCS	[M+Na-2H]-	165.6	32859911
AllCCS	[M+HCOO]-	166.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxy-lacosamide	COC[C@@H](NCC(O)=O)C(=O)NCC1=CC=C(O)C=C1	3809.7	Standard polar	33892256
Hydroxy-lacosamide	COC[C@@H](NCC(O)=O)C(=O)NCC1=CC=C(O)C=C1	2042.4	Standard non polar	33892256
Hydroxy-lacosamide	COC[C@@H](NCC(O)=O)C(=O)NCC1=CC=C(O)C=C1	2720.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxy-lacosamide,1TMS,isomer #1	COC[C@@H](NCC(=O)O[Si](C)(C)C)C(=O)NCC1=CC=C(O)C=C1	2564.8	Semi standard non polar	33892256
Hydroxy-lacosamide,1TMS,isomer #2	COC[C@@H](NCC(=O)O)C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1	2570.0	Semi standard non polar	33892256
Hydroxy-lacosamide,1TMS,isomer #3	COC[C@H](C(=O)NCC1=CC=C(O)C=C1)N(CC(=O)O)[Si](C)(C)C	2584.5	Semi standard non polar	33892256
Hydroxy-lacosamide,1TMS,isomer #4	COC[C@@H](NCC(=O)O)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C	2549.4	Semi standard non polar	33892256
Hydroxy-lacosamide,2TMS,isomer #1	COC[C@@H](NCC(=O)O[Si](C)(C)C)C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1	2597.7	Semi standard non polar	33892256
Hydroxy-lacosamide,2TMS,isomer #2	COC[C@H](C(=O)NCC1=CC=C(O)C=C1)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2529.8	Semi standard non polar	33892256
Hydroxy-lacosamide,2TMS,isomer #3	COC[C@@H](NCC(=O)O[Si](C)(C)C)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C	2456.9	Semi standard non polar	33892256
Hydroxy-lacosamide,2TMS,isomer #4	COC[C@H](C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(CC(=O)O)[Si](C)(C)C	2575.1	Semi standard non polar	33892256
Hydroxy-lacosamide,2TMS,isomer #5	COC[C@@H](NCC(=O)O)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2534.3	Semi standard non polar	33892256
Hydroxy-lacosamide,2TMS,isomer #6	COC[C@H](C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2523.2	Semi standard non polar	33892256
Hydroxy-lacosamide,3TMS,isomer #1	COC[C@H](C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2581.1	Semi standard non polar	33892256
Hydroxy-lacosamide,3TMS,isomer #1	COC[C@H](C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2461.6	Standard non polar	33892256
Hydroxy-lacosamide,3TMS,isomer #1	COC[C@H](C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3013.8	Standard polar	33892256
Hydroxy-lacosamide,3TMS,isomer #2	COC[C@@H](NCC(=O)O[Si](C)(C)C)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2531.7	Semi standard non polar	33892256
Hydroxy-lacosamide,3TMS,isomer #2	COC[C@@H](NCC(=O)O[Si](C)(C)C)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2441.2	Standard non polar	33892256
Hydroxy-lacosamide,3TMS,isomer #2	COC[C@@H](NCC(=O)O[Si](C)(C)C)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2919.1	Standard polar	33892256
Hydroxy-lacosamide,3TMS,isomer #3	COC[C@H](C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2442.0	Semi standard non polar	33892256
Hydroxy-lacosamide,3TMS,isomer #3	COC[C@H](C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2539.6	Standard non polar	33892256
Hydroxy-lacosamide,3TMS,isomer #3	COC[C@H](C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3044.0	Standard polar	33892256
Hydroxy-lacosamide,3TMS,isomer #4	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2518.9	Semi standard non polar	33892256
Hydroxy-lacosamide,3TMS,isomer #4	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2492.0	Standard non polar	33892256
Hydroxy-lacosamide,3TMS,isomer #4	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	3029.0	Standard polar	33892256
Hydroxy-lacosamide,4TMS,isomer #1	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2542.5	Semi standard non polar	33892256
Hydroxy-lacosamide,4TMS,isomer #1	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2507.9	Standard non polar	33892256
Hydroxy-lacosamide,4TMS,isomer #1	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2775.0	Standard polar	33892256
Hydroxy-lacosamide,1TBDMS,isomer #1	COC[C@@H](NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=C(O)C=C1	2813.0	Semi standard non polar	33892256
Hydroxy-lacosamide,1TBDMS,isomer #2	COC[C@@H](NCC(=O)O)C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2835.2	Semi standard non polar	33892256
Hydroxy-lacosamide,1TBDMS,isomer #3	COC[C@H](C(=O)NCC1=CC=C(O)C=C1)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2844.2	Semi standard non polar	33892256
Hydroxy-lacosamide,1TBDMS,isomer #4	COC[C@@H](NCC(=O)O)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2808.5	Semi standard non polar	33892256
Hydroxy-lacosamide,2TBDMS,isomer #1	COC[C@@H](NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3073.0	Semi standard non polar	33892256
Hydroxy-lacosamide,2TBDMS,isomer #2	COC[C@H](C(=O)NCC1=CC=C(O)C=C1)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.2	Semi standard non polar	33892256
Hydroxy-lacosamide,2TBDMS,isomer #3	COC[C@@H](NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2962.8	Semi standard non polar	33892256
Hydroxy-lacosamide,2TBDMS,isomer #4	COC[C@H](C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3105.3	Semi standard non polar	33892256
Hydroxy-lacosamide,2TBDMS,isomer #5	COC[C@@H](NCC(=O)O)C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3028.5	Semi standard non polar	33892256
Hydroxy-lacosamide,2TBDMS,isomer #6	COC[C@H](C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3039.9	Semi standard non polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #1	COC[C@H](C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3331.2	Semi standard non polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #1	COC[C@H](C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3051.1	Standard non polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #1	COC[C@H](C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3244.8	Standard polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #2	COC[C@@H](NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3247.3	Semi standard non polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #2	COC[C@@H](NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3022.6	Standard non polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #2	COC[C@@H](NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3185.3	Standard polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #3	COC[C@H](C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.2	Semi standard non polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #3	COC[C@H](C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3110.5	Standard non polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #3	COC[C@H](C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3260.4	Standard polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #4	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3296.5	Semi standard non polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #4	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3043.0	Standard non polar	33892256
Hydroxy-lacosamide,3TBDMS,isomer #4	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3266.0	Standard polar	33892256
Hydroxy-lacosamide,4TBDMS,isomer #1	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3509.9	Semi standard non polar	33892256
Hydroxy-lacosamide,4TBDMS,isomer #1	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.2	Standard non polar	33892256
Hydroxy-lacosamide,4TBDMS,isomer #1	COC[C@H](C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3145.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy-lacosamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-4920000000-378fa8b4076e15d0d0c4	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy-lacosamide GC-MS (2 TMS) - 70eV, Positive	splash10-00b9-9733100000-a7dbfa8fdb3272bc10cf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy-lacosamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy-lacosamide 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 10V, Positive-QTOF	splash10-0a5i-0590000000-ef68fff1c724e1fa3ba0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 20V, Positive-QTOF	splash10-0ab9-1910000000-811a1da291e799058727	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 40V, Positive-QTOF	splash10-0a6r-9800000000-3707c3ed44970b7539cf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 10V, Negative-QTOF	splash10-001i-0190000000-d82724d766cc730b65e3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 20V, Negative-QTOF	splash10-00dr-3980000000-b579a65a94bbee8ffd57	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 40V, Negative-QTOF	splash10-006x-7900000000-ad5d850f5c5e845f3e0c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 10V, Positive-QTOF	splash10-053r-0390000000-b309b3c70fe395910751	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 20V, Positive-QTOF	splash10-0a4i-1920000000-83f846b77292342d1fb0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 40V, Positive-QTOF	splash10-0a4i-8900000000-2a7ddcaf43b96bf629cd	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 10V, Negative-QTOF	splash10-001i-1890000000-26993be1f9cc68c6cc5d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 20V, Negative-QTOF	splash10-0ke9-2920000000-7e29c7da0561cdaa0cbb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy-lacosamide 40V, Negative-QTOF	splash10-006x-9700000000-8f2e30223ce53d1fced1	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

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

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

131770049

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Hydroxy-lacosamide (HMDB0061146)

MOL for HMDB0061146 (Hydroxy-lacosamide)

3D MOL for HMDB0061146 (Hydroxy-lacosamide)

3D SDF for HMDB0061146 (Hydroxy-lacosamide)

3D-SDF for HMDB0061146 (Hydroxy-lacosamide)

PDB for HMDB0061146 (Hydroxy-lacosamide)

3D PDB for HMDB0061146 (Hydroxy-lacosamide)

SMILES for HMDB0061146 (Hydroxy-lacosamide)

INCHI for HMDB0061146 (Hydroxy-lacosamide)

Structure for HMDB0061146 (Hydroxy-lacosamide)

3D Structure for HMDB0061146 (Hydroxy-lacosamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra