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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:02:16 UTC

Update Date

2021-09-14 15:45:15 UTC

HMDB ID

HMDB0060829

Secondary Accession Numbers

HMDB60829

Metabolite Identification

Common Name

Lacosamide-glucuronide

Description

Lacosamide-glucuronide is a metabolite of lacosamide. Lacosamide (INN, 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

  Mrv0541 07041312022D          

 30 31  0  0  1  0            999 V2000
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

HMDB0060829
     RDKit          3D
Lacosamide-glucuronide
 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.8510   -2.9722    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -2.2504    1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -1.2894    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.0617    1.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2199   -0.3462    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -0.0204    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.5354    1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   -0.2792   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    0.0352   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    0.9037   -1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.4357   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    2.7743   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    3.3453   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    3.4249   -0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    0.5554   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    0.8173    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -0.9176   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092   -1.3580   -1.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -1.2470   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -1.7984   -1.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    0.7043    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    0.9959   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    1.0953    1.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642    1.8346    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    1.0168    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746   -0.3299    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110   -1.0564   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402   -0.4535   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6063    0.8929   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6653    1.6144   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -3.5098    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -2.4755   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -3.8279    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -1.7811    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -0.9976    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    0.6196    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.7790   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    0.5202    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410    1.5814   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728    3.1614   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849    0.7316   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    1.7132    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624   -1.4506    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548   -2.3327   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -1.9681    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489   -2.7506   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.8110    2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    2.6523    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    2.3509    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -0.8104    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705   -2.1261   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879   -1.0099   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4909    1.3911   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    2.6857   -0.0638 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19  9  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  1
  5 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END

  Mrv0541 07041312022D          

 30 31  0  0  1  0            999 V2000
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060829

> <DATABASE_NAME>
hmdb

> <SMILES>
COC[C@@H](NC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O10/c1-28-8-10(15(24)19-7-9-5-3-2-4-6-9)20-18(27)30-17-13(23)11(21)12(22)14(29-17)16(25)26/h2-6,10-14,17,21-23H,7-8H2,1H3,(H,19,24)(H,20,27)(H,25,26)/t10-,11?,12?,13?,14?,17?/m1/s1

> <INCHI_KEY>
RODXXFMSBBSTDC-JMABVSALSA-N

> <FORMULA>
C18H24N2O10

> <MOLECULAR_WEIGHT>
428.3906

> <EXACT_MASS>
428.143094998

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.18430298994065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[(1R)-1-(benzylcarbamoyl)-2-methoxyethyl]carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.4968380806666661

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.131346125535284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.091165531480047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869314359071774

> <JCHEM_POLAR_SURFACE_AREA>
183.88

> <JCHEM_REFRACTIVITY>
96.72060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[(1R)-1-(benzylcarbamoyl)-2-methoxyethyl]carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060829
     RDKit          3D
Lacosamide-glucuronide
 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.8510   -2.9722    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -2.2504    1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -1.2894    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.0617    1.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2199   -0.3462    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -0.0204    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.5354    1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   -0.2792   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    0.0352   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    0.9037   -1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.4357   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    2.7743   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    3.3453   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    3.4249   -0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    0.5554   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    0.8173    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -0.9176   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092   -1.3580   -1.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -1.2470   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -1.7984   -1.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    0.7043    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    0.9959   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    1.0953    1.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642    1.8346    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    1.0168    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746   -0.3299    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110   -1.0564   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402   -0.4535   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6063    0.8929   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6653    1.6144   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -3.5098    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -2.4755   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -3.8279    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -1.7811    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -0.9976    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    0.6196    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.7790   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    0.5202    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410    1.5814   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728    3.1614   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849    0.7316   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    1.7132    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624   -1.4506    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548   -2.3327   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -1.9681    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489   -2.7506   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.8110    2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    2.6523    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    2.3509    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -0.8104    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705   -2.1261   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879   -1.0099   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4909    1.3911   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    2.6857   -0.0638 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19  9  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  1
  5 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      12.003 -10.010   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16                                                            
CONECT   18   11   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0060829
HETATM    1  C1  UNL     1      -1.851  -2.972   0.230  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.313  -2.250   1.250  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.662  -1.289   1.884  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.183  -0.062   1.173  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.220  -0.346   0.165  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.180  -0.020   0.310  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.513   0.535   1.385  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.130  -0.279  -0.637  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.498   0.035  -0.506  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.902   0.904  -1.505  1.00  0.00           O  
HETATM   11  C6  UNL     1       5.151   1.436  -1.253  1.00  0.00           C  
HETATM   12  C7  UNL     1       5.089   2.774  -0.615  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.002   3.345  -0.341  1.00  0.00           O  
HETATM   14  O6  UNL     1       6.255   3.425  -0.307  1.00  0.00           O  
HETATM   15  C8  UNL     1       6.024   0.555  -0.420  1.00  0.00           C  
HETATM   16  O7  UNL     1       5.985   0.817   0.929  1.00  0.00           O  
HETATM   17  C9  UNL     1       5.767  -0.918  -0.633  1.00  0.00           C  
HETATM   18  O8  UNL     1       6.409  -1.358  -1.804  1.00  0.00           O  
HETATM   19  C10 UNL     1       4.288  -1.247  -0.663  1.00  0.00           C  
HETATM   20  O9  UNL     1       3.999  -1.798  -1.904  1.00  0.00           O  
HETATM   21  C11 UNL     1      -2.350   0.704   0.655  1.00  0.00           C  
HETATM   22  O10 UNL     1      -2.341   0.996  -0.571  1.00  0.00           O  
HETATM   23  N2  UNL     1      -3.428   1.095   1.491  1.00  0.00           N  
HETATM   24  C12 UNL     1      -4.564   1.835   1.026  1.00  0.00           C  
HETATM   25  C13 UNL     1      -5.533   1.017   0.258  1.00  0.00           C  
HETATM   26  C14 UNL     1      -5.375  -0.330   0.014  1.00  0.00           C  
HETATM   27  C15 UNL     1      -6.311  -1.056  -0.712  1.00  0.00           C  
HETATM   28  C16 UNL     1      -7.440  -0.453  -1.219  1.00  0.00           C  
HETATM   29  C17 UNL     1      -7.606   0.893  -0.980  1.00  0.00           C  
HETATM   30  C18 UNL     1      -6.665   1.614  -0.252  1.00  0.00           C  
HETATM   31  H1  UNL     1      -0.885  -3.510   0.416  1.00  0.00           H  
HETATM   32  H2  UNL     1      -1.880  -2.476  -0.744  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.637  -3.828   0.069  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.728  -1.781   2.359  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.222  -0.998   2.831  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.650   0.620   1.929  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.466  -0.779  -0.729  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.716   0.520   0.461  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.641   1.581  -2.259  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.173   3.161  -0.682  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.085   0.732  -0.752  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.673   1.713   1.174  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.262  -1.451   0.205  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.555  -2.333  -1.783  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.059  -1.968   0.160  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.749  -2.751  -1.846  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.363   0.811   2.509  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.181   2.652   0.381  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.105   2.351   1.858  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.492  -0.810   0.408  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.170  -2.126  -0.898  1.00  0.00           H  
HETATM   52  H22 UNL     1      -8.188  -1.010  -1.793  1.00  0.00           H  
HETATM   53  H23 UNL     1      -8.491   1.391  -1.370  1.00  0.00           H  
HETATM   54  H24 UNL     1      -6.802   2.686  -0.064  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4   34   35
CONECT    4    5   21   36
CONECT    5    6   37
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   19   38
CONECT   10   11
CONECT   11   12   15   39
CONECT   12   13   13   14
CONECT   14   40
CONECT   15   16   17   41
CONECT   16   42
CONECT   17   18   19   43
CONECT   18   44
CONECT   19   20   45
CONECT   20   46
CONECT   21   22   22   23
CONECT   23   24   47
CONECT   24   25   48   49
CONECT   25   26   26   30
CONECT   26   27   50
CONECT   27   28   28   51
CONECT   28   29   52
CONECT   29   30   30   53
CONECT   30   54
END

HMDB0060829
     RDKit          3D
Lacosamide-glucuronide
 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.8510   -2.9722    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -2.2504    1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -1.2894    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.0617    1.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2199   -0.3462    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -0.0204    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.5354    1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   -0.2792   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    0.0352   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    0.9037   -1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.4357   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    2.7743   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    3.3453   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    3.4249   -0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    0.5554   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    0.8173    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -0.9176   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092   -1.3580   -1.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -1.2470   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -1.7984   -1.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    0.7043    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    0.9959   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    1.0953    1.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642    1.8346    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    1.0168    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746   -0.3299    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110   -1.0564   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402   -0.4535   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6063    0.8929   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6653    1.6144   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -3.5098    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -2.4755   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -3.8279    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -1.7811    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -0.9976    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    0.6196    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.7790   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    0.5202    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410    1.5814   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728    3.1614   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849    0.7316   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    1.7132    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624   -1.4506    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548   -2.3327   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -1.9681    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489   -2.7506   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.8110    2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    2.6523    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    2.3509    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -0.8104    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705   -2.1261   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879   -1.0099   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4909    1.3911   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    2.6857   -0.0638 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19  9  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  1
  5 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄N₂O₁₀

Average Molecular Weight

428.3906

Monoisotopic Molecular Weight

428.143094998

IUPAC Name

6-({[(1R)-1-(benzylcarbamoyl)-2-methoxyethyl]carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({[(1R)-1-(benzylcarbamoyl)-2-methoxyethyl]carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC[C@@H](NC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C18H24N2O10/c1-28-8-10(15(24)19-7-9-5-3-2-4-6-9)20-18(27)30-17-13(23)11(21)12(22)14(29-17)16(25)26/h2-6,10-14,17,21-23H,7-8H2,1H3,(H,19,24)(H,20,27)(H,25,26)/t10-,11?,12?,13?,14?,17?/m1/s1

InChI Key

RODXXFMSBBSTDC-JMABVSALSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Alpha-amino acid amide
Hexose monosaccharide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Carbamic acid ester
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carbonic acid derivative
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Oxacycle
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060829)

Organ

Kidney (HMDB: HMDB0060829)
Liver (HMDB: HMDB0060829)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060829)

Cellular substructure

Cytoplasm (HMDB: HMDB0060829)

Source

Endogenous

Endogenous (HMDB: HMDB0060829)

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	5.04 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.88 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.72 m³·mol⁻¹	ChemAxon
Polarizability	40.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	198.528	31661259
DarkChem	[M-H]-	193.954	31661259
DeepCCS	[M+H]+	190.057	30932474
DeepCCS	[M-H]-	187.687	30932474
DeepCCS	[M-2H]-	221.297	30932474
DeepCCS	[M+Na]+	196.377	30932474
AllCCS	[M+H]+	198.4	32859911
AllCCS	[M+H-H2O]+	196.1	32859911
AllCCS	[M+NH4]+	200.6	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	193.2	32859911
AllCCS	[M+Na-2H]-	193.8	32859911
AllCCS	[M+HCOO]-	194.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lacosamide-glucuronide	COC[C@@H](NC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)NCC1=CC=CC=C1	4150.5	Standard polar	33892256
Lacosamide-glucuronide	COC[C@@H](NC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)NCC1=CC=CC=C1	2552.4	Standard non polar	33892256
Lacosamide-glucuronide	COC[C@@H](NC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)NCC1=CC=CC=C1	3686.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lacosamide-glucuronide,1TMS,isomer #1	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)C(=O)NCC1=CC=CC=C1	3324.8	Semi standard non polar	33892256
Lacosamide-glucuronide,1TMS,isomer #2	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)C(=O)NCC1=CC=CC=C1	3315.7	Semi standard non polar	33892256
Lacosamide-glucuronide,1TMS,isomer #3	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)C(=O)NCC1=CC=CC=C1	3328.8	Semi standard non polar	33892256
Lacosamide-glucuronide,1TMS,isomer #4	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)C(=O)NCC1=CC=CC=C1	3279.3	Semi standard non polar	33892256
Lacosamide-glucuronide,1TMS,isomer #5	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C	3334.5	Semi standard non polar	33892256
Lacosamide-glucuronide,1TMS,isomer #6	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3278.5	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #1	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)NCC1=CC=CC=C1	3258.7	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #10	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)NCC1=CC=CC=C1	3266.9	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #11	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3286.1	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #12	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3226.8	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #13	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)[Si](C)(C)C	3236.6	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #14	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3172.6	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #15	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C	3212.7	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #2	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)NCC1=CC=CC=C1	3294.9	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #3	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)NCC1=CC=CC=C1	3309.2	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #4	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3291.6	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #5	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3231.8	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #6	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)NCC1=CC=CC=C1	3262.0	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #7	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)NCC1=CC=CC=C1	3291.5	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #8	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3273.2	Semi standard non polar	33892256
Lacosamide-glucuronide,2TMS,isomer #9	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3212.1	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #1	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)NCC1=CC=CC=C1	3279.7	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #10	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3194.7	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #11	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)NCC1=CC=CC=C1	3279.6	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #12	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3232.4	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #13	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3184.6	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #14	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3266.8	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #15	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3215.9	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #16	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3192.7	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #17	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3261.1	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #18	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3198.1	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #19	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3196.5	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #2	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)NCC1=CC=CC=C1	3305.4	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #20	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)[Si](C)(C)C	3142.0	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #3	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3257.5	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #4	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3195.5	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #5	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)NCC1=CC=CC=C1	3302.8	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #6	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3288.8	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #7	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3234.1	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #8	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3301.2	Semi standard non polar	33892256
Lacosamide-glucuronide,3TMS,isomer #9	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3240.6	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #1	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)NCC1=CC=CC=C1	3280.5	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #10	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3235.1	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #11	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3257.1	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #12	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3237.3	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #13	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3177.5	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #14	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3209.8	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #15	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3187.7	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #2	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3271.4	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #3	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3237.7	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #4	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3288.9	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #5	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3251.9	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #6	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3185.2	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #7	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3282.4	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #8	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3245.6	Semi standard non polar	33892256
Lacosamide-glucuronide,4TMS,isomer #9	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3227.4	Semi standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #1	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3268.2	Semi standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #1	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3150.0	Standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #1	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3803.0	Standard polar	33892256
Lacosamide-glucuronide,5TMS,isomer #2	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3255.3	Semi standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #2	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3123.9	Standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #2	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	3796.7	Standard polar	33892256
Lacosamide-glucuronide,5TMS,isomer #3	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3219.1	Semi standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #3	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3201.9	Standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #3	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3942.0	Standard polar	33892256
Lacosamide-glucuronide,5TMS,isomer #4	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3247.5	Semi standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #4	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3238.2	Standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #4	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3972.6	Standard polar	33892256
Lacosamide-glucuronide,5TMS,isomer #5	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3252.8	Semi standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #5	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3166.3	Standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #5	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3900.5	Standard polar	33892256
Lacosamide-glucuronide,5TMS,isomer #6	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3212.2	Semi standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #6	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3193.8	Standard non polar	33892256
Lacosamide-glucuronide,5TMS,isomer #6	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3933.8	Standard polar	33892256
Lacosamide-glucuronide,6TMS,isomer #1	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3255.5	Semi standard non polar	33892256
Lacosamide-glucuronide,6TMS,isomer #1	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3199.8	Standard non polar	33892256
Lacosamide-glucuronide,6TMS,isomer #1	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3660.1	Standard polar	33892256
Lacosamide-glucuronide,1TBDMS,isomer #1	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)NCC1=CC=CC=C1	3557.7	Semi standard non polar	33892256
Lacosamide-glucuronide,1TBDMS,isomer #2	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)NCC1=CC=CC=C1	3558.0	Semi standard non polar	33892256
Lacosamide-glucuronide,1TBDMS,isomer #3	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=CC=C1	3564.6	Semi standard non polar	33892256
Lacosamide-glucuronide,1TBDMS,isomer #4	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)NCC1=CC=CC=C1	3527.5	Semi standard non polar	33892256
Lacosamide-glucuronide,1TBDMS,isomer #5	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3574.2	Semi standard non polar	33892256
Lacosamide-glucuronide,1TBDMS,isomer #6	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3513.2	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #1	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)NCC1=CC=CC=C1	3701.1	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #10	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=CC=C1	3710.5	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #11	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3741.7	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #12	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3660.3	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #13	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3719.0	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #14	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3630.3	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #15	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3680.4	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #2	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)NCC1=CC=CC=C1	3703.0	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #3	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=CC=C1	3714.0	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #4	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3743.3	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #5	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3666.5	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #6	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)NCC1=CC=CC=C1	3708.6	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #7	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=CC=C1	3708.5	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #8	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3736.6	Semi standard non polar	33892256
Lacosamide-glucuronide,2TBDMS,isomer #9	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3667.5	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #1	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)NCC1=CC=CC=C1	3886.2	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #10	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3837.0	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #11	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=CC=C1	3896.3	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #12	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3892.3	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #13	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3820.7	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #14	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3891.3	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #15	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3833.7	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #16	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3854.3	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #17	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3898.2	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #18	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3800.5	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #19	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3835.0	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #2	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=CC=C1	3910.1	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #20	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3806.8	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #3	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3894.4	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #4	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3816.2	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #5	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=CC=C1	3871.7	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #6	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3908.3	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #7	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3841.5	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #8	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3917.0	Semi standard non polar	33892256
Lacosamide-glucuronide,3TBDMS,isomer #9	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3834.3	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #1	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=CC=C1	4073.9	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #10	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4019.6	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #11	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4040.8	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #12	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3997.1	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #13	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3994.2	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #14	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4005.6	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #15	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3990.8	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #2	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4057.3	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #3	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3996.4	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #4	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4087.9	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #5	COC[C@@H](NC(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4013.9	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #6	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3992.0	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #7	COC[C@H](C(=O)NCC1=CC=CC=C1)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4058.7	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #8	COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4016.9	Semi standard non polar	33892256
Lacosamide-glucuronide,4TBDMS,isomer #9	COC[C@H](C(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4018.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lacosamide-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9113100000-af0a7344b88d5f2e8b81	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacosamide-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-005c-9171066000-6bdc6550d3e8bc363365	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacosamide-glucuronide 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 - Lacosamide-glucuronide 10V, Positive-QTOF	splash10-0udi-1390100000-0d0751f4831e13200666	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacosamide-glucuronide 20V, Positive-QTOF	splash10-0006-4940000000-f966a22216e856540163	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacosamide-glucuronide 40V, Positive-QTOF	splash10-0006-9310000000-37298049c6a9b0413dc7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacosamide-glucuronide 10V, Negative-QTOF	splash10-001i-0490100000-47663396cce53c1598e8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacosamide-glucuronide 20V, Negative-QTOF	splash10-0pe9-3963100000-f581471b8aae9c70daf1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacosamide-glucuronide 40V, Negative-QTOF	splash10-0a4i-8970000000-e8b83067d92ea41c7888	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacosamide-glucuronide 10V, Positive-QTOF	splash10-020u-2239700000-ffa503b67855509cda65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacosamide-glucuronide 20V, Positive-QTOF	splash10-052f-7954200000-ed03b358dc51438af8f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacosamide-glucuronide 40V, Positive-QTOF	splash10-052f-9530000000-8f956eb6c23f84f8001d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacosamide-glucuronide 10V, Negative-QTOF	splash10-004i-1984600000-ee2c00dcb48773f42559	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacosamide-glucuronide 20V, Negative-QTOF	splash10-00mp-1950000000-9d2baf352307696d552f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacosamide-glucuronide 40V, Negative-QTOF	splash10-0udl-6941000000-743be3b89b22e8a987d1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

131769969

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 Lacosamide-glucuronide (HMDB0060829)

MOL for HMDB0060829 (Lacosamide-glucuronide)

3D MOL for HMDB0060829 (Lacosamide-glucuronide)

3D SDF for HMDB0060829 (Lacosamide-glucuronide)

3D-SDF for HMDB0060829 (Lacosamide-glucuronide)

PDB for HMDB0060829 (Lacosamide-glucuronide)

3D PDB for HMDB0060829 (Lacosamide-glucuronide)

SMILES for HMDB0060829 (Lacosamide-glucuronide)

INCHI for HMDB0060829 (Lacosamide-glucuronide)

Structure for HMDB0060829 (Lacosamide-glucuronide)

3D Structure for HMDB0060829 (Lacosamide-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra