Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:03 UTC

HMDB ID

HMDB0015611

Secondary Accession Numbers

HMDB15611

Metabolite Identification

Common Name

Methsuximide

Description

Methsuximide is only found in individuals that have used or taken this drug. It is an anticonvulsant medication. It is sold by Pfizer under the name Petinutin. [Wikipedia ]Binds to T-type voltage sensitive calcium channels. Voltage-sensitive calcium channels (VSCC) mediate the entry of calcium ions into excitable cells and are also involved in a variety of calcium-dependent processes, including muscle contraction, hormone or neurotransmitter release, gene expression, cell motility, cell division and cell death. The isoform alpha-1G gives rise to T-type calcium currents. T-type calcium channels belong to the "low-voltage activated (LVA)" group and are strongly blocked by mibefradil. A particularity of this type of channels is an opening at quite negative potentials and a voltage-dependent inactivation. T-type channels serve pacemaking functions in both central neurons and cardiac nodal cells and support calcium signaling in secretory cells and vascular smooth muscle. They may also be involved in the modulation of firing patterns of neurons which is important for information processing as well as in cell growth processes.

Structure

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


  Mrv0541 02231218072D          

 15 16  0  0  1  0            999 V2000
    3.7445   -0.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    2.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015611

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3

> <INCHI_KEY>
AJXPJJZHWIXJCJ-UHFFFAOYSA-N

> <FORMULA>
C12H13NO2

> <MOLECULAR_WEIGHT>
203.2371

> <EXACT_MASS>
203.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.402691009975545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl-3-phenylpyrrolidine-2,5-dione

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.4630090576666663

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.0270705097855

> <JCHEM_PKA_STRONGEST_BASIC>
-7.236744369121764

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
56.348600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methsuximide

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       6.990  -0.891   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.315   4.265   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       6.561   1.820   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.545   0.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.069   1.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.085   0.355   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.545  -1.185   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -0.121   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.315   2.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.878  -1.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.211  -1.955   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.025   2.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.878  -3.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.211  -3.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.545  -4.265   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3    6    9   12                                                  
CONECT    4    5    6    7    8                                             
CONECT    5    4    9                                                       
CONECT    6    1    3    4                                                  
CONECT    7    4   10   11                                                  
CONECT    8    4                                                            
CONECT    9    2    3    5                                                  
CONECT   10    7   13                                                       
CONECT   11    7   14                                                       
CONECT   12    3                                                            
CONECT   13   10   15                                                       
CONECT   14   11   15                                                       
CONECT   15   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0246245
HETATM    1  C1  UNL     1       3.719   0.250   0.959  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.419  -0.197   0.448  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.178  -1.383  -0.302  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.062  -2.171  -0.716  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.710  -1.493  -0.487  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.294  -0.018  -0.429  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.624   0.552  -1.797  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.127   0.148  -0.179  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.988  -0.902  -0.413  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.359  -0.774  -0.183  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.869   0.417   0.286  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.005   1.486   0.527  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.633   1.337   0.289  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.170   0.502   0.626  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.006   1.354   1.536  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.787   1.347   1.004  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.540  -0.085   0.274  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.937  -0.163   1.955  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.456  -1.882  -1.511  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.213  -2.082   0.291  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.169   0.179  -2.483  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.593   0.215  -2.182  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.509   1.656  -1.761  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.654  -1.859  -0.780  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.042  -1.587  -0.362  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.939   0.528   0.470  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.404   2.419   0.895  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.026   2.206   0.497  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    5    6   19   20
CONECT    6    7    8   14
CONECT    7   21   22   23
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   28
CONECT   14   15   15
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Mesuximide	Kegg
Celontin	Kegg
(RS)-1,3-Dimethyl-3-phenyl-2,5-pyrrolidindion	HMDB
1,3-Dimethyl-3-phenyl-2,5-dioxopyrrolidine	HMDB
1,3-Dimethyl-3-phenyl-2,5-pyrrolidinedione	HMDB
1,3-Dimethyl-3-phenyl-pyrrolidin-2,5-dione	HMDB
1,3-Dimethyl-3-phenylsuccinimide	HMDB
alpha-Methyl-alpha-phenyl N-methyl succinimide	HMDB
alpha-Methylphensuximide	HMDB
Methsuximid	HMDB
Metosuccimmide	HMDB
Metsuccimide	HMDB
N,2-Dimethyl-2-phenylsuccinimide	HMDB
N-Methyl-alpha-methyl-alpha-phenylsuccinimide	HMDB
Pfizer brand OF methsuximide	HMDB
Methsuximide, (+)-isomer	HMDB
Warner-lambert brand OF methsuximide	HMDB
Mesuximid	HMDB
Parke david brand OF methsuximide	HMDB
Methsuximide, (-)-isomer	HMDB
Petinutin	HMDB
Methsuximide, (+-)-isomer	HMDB

Chemical Formula

C₁₂H₁₃NO₂

Average Molecular Weight

203.2371

Monoisotopic Molecular Weight

203.094628665

IUPAC Name

1,3-dimethyl-3-phenylpyrrolidine-2,5-dione

Traditional Name

methsuximide

CAS Registry Number

77-41-8

SMILES

CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3

InChI Key

AJXPJJZHWIXJCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

3-phenylpyrrolidine
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Benzenoid
Carboxylic acid imide
Dicarboximide
Pyrrole
Lactam
Carboxylic acid derivative
Azacycle
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	52.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.13 g/L	Not Available
LogP	3.120 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.13 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.46	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	19.03	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.35 m³·mol⁻¹	ChemAxon
Polarizability	21.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.166	31661259
DarkChem	[M-H]-	146.313	31661259
DeepCCS	[M+H]+	150.042	30932474
DeepCCS	[M-H]-	147.646	30932474
DeepCCS	[M-2H]-	181.033	30932474
DeepCCS	[M+Na]+	156.006	30932474
AllCCS	[M+H]+	143.8	32859911
AllCCS	[M+H-H2O]+	139.5	32859911
AllCCS	[M+NH4]+	147.8	32859911
AllCCS	[M+Na]+	148.9	32859911
AllCCS	[M-H]-	148.1	32859911
AllCCS	[M+Na-2H]-	148.3	32859911
AllCCS	[M+HCOO]-	148.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methsuximide	CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1	2627.3	Standard polar	33892256
Methsuximide	CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1	1619.3	Standard non polar	33892256
Methsuximide	CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1	1607.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methsuximide EI-B (Non-derivatized)	splash10-014i-3910000000-9cae394b5b94a483c401	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methsuximide CI-B (Non-derivatized)	splash10-0udi-0090000000-31b6e0b0429306f0d6da	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methsuximide CI-B (Non-derivatized)	splash10-0udi-0490000000-37eb2b7cfbb3d8b42e97	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methsuximide EI-B (Non-derivatized)	splash10-014i-3910000000-9cae394b5b94a483c401	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methsuximide CI-B (Non-derivatized)	splash10-0udi-0090000000-31b6e0b0429306f0d6da	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methsuximide CI-B (Non-derivatized)	splash10-0udi-0490000000-37eb2b7cfbb3d8b42e97	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methsuximide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-0900000000-e0b7a163d2486262e40a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methsuximide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methsuximide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014i-4910000000-aa3742fc04cdbcda351f	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide LC-ESI-QFT , positive-QTOF	splash10-0udi-0390000000-00d729cf9e85b7d75068	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide LC-ESI-QFT , positive-QTOF	splash10-0udi-1690000000-0a263ad37a0831b81fb3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide LC-ESI-QFT , positive-QTOF	splash10-014i-4910000000-eb0a383017c0566e6a11	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide LC-ESI-QFT , positive-QTOF	splash10-014l-9800000000-5df2aae06682d9488eef	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide LC-ESI-QFT , positive-QTOF	splash10-05mo-9400000000-6de622fc3efce00a0b34	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide LC-ESI-QFT , positive-QTOF	splash10-052f-9300000000-1e2faae8b516a3fc7ad5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide 45V, Positive-QTOF	splash10-014i-4910000000-3edaee012b8d0ab6abab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide 15V, Positive-QTOF	splash10-0udi-0290000000-7e1ec4ffc809d1b17f69	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide 30V, Positive-QTOF	splash10-0udi-1690000000-634173d911d8c9526bda	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide 60V, Positive-QTOF	splash10-014l-9800000000-fe9ec2e272ddfa852102	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide 75V, Positive-QTOF	splash10-05mo-9400000000-0014609b9f8d422ac9b1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methsuximide 90V, Positive-QTOF	splash10-052f-9200000000-4e2b70d601f365fae12e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 10V, Positive-QTOF	splash10-0udi-0090000000-7bd86034fa816a0243c3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 20V, Positive-QTOF	splash10-0udi-0190000000-4ce7c75dd0aecca4396f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 40V, Positive-QTOF	splash10-0ufr-9600000000-bf46c29670f52d82e8ab	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 10V, Negative-QTOF	splash10-0udi-0090000000-e3773732d15693b117d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 20V, Negative-QTOF	splash10-0udi-1190000000-d519c86bfcc321cacfa4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 40V, Negative-QTOF	splash10-0udi-6900000000-7c462fe20661937889fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 10V, Positive-QTOF	splash10-0udi-0090000000-b81b75e675178531e9bb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 20V, Positive-QTOF	splash10-0udi-1960000000-8ff948008064ff6c3bf3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 40V, Positive-QTOF	splash10-014l-8900000000-b05d83746feabe3e2ce4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 10V, Negative-QTOF	splash10-0udi-0090000000-341f1e0a28e483a04bd3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 20V, Negative-QTOF	splash10-0ufr-6920000000-366e7547f18799baaf74	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methsuximide 40V, Negative-QTOF	splash10-004i-9100000000-675b081ad6d6943d7c75	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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	Taking drug identified by DrugBank entry DB05246	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB05246	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB05246

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mesuximide

METLIN ID

Not Available

PubChem Compound

6476

PDB ID

Not Available

ChEBI ID

131857

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1540451

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Besag FM, Berry DJ, Pool F: Methsuximide lowers lamotrigine blood levels: A pharmacokinetic antiepileptic drug interaction. Epilepsia. 2000 May;41(5):624-7. [PubMed:10802770 ]
Hurst DL: Methsuximide therapy of juvenile myoclonic epilepsy. Seizure. 1996 Mar;5(1):47-50. [PubMed:8777552 ]

Enzymes

Enzyme Details

1. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Voltage-dependent T-type calcium channel subunit alpha-1G

General function:: Involved in ion channel activity
Specific function:: Voltage-sensitive calcium channels (VSCC) mediate the entry of calcium ions into excitable cells and are also involved in a variety of calcium-dependent processes, including muscle contraction, hormone or neurotransmitter release, gene expression, cell motility, cell division and cell death. The isoform alpha-1G gives rise to T-type calcium currents. T-type calcium channels belong to the "low-voltage activated (LVA)" group and are strongly blocked by mibefradil. A particularity of this type of channels is an opening at quite negative potentials and a voltage-dependent inactivation. T-type channels serve pacemaking functions in both central neurons and cardiac nodal cells and support calcium signaling in secretory cells and vascular smooth muscle. They may also be involved in the modulation of firing patterns of neurons which is important for information processing as well as in cell growth processes
Gene Name:: CACNA1G
Uniprot ID:: O43497
Molecular weight:: 262468.6

References

Gomora JC, Daud AN, Weiergraber M, Perez-Reyes E: Block of cloned human T-type calcium channels by succinimide antiepileptic drugs. Mol Pharmacol. 2001 Nov;60(5):1121-32. [PubMed:11641441 ]
Coulter DA, Huguenard JR, Prince DA: Characterization of ethosuximide reduction of low-threshold calcium current in thalamic neurons. Ann Neurol. 1989 Jun;25(6):582-93. [PubMed:2545161 ]
Wang G, Thompson SM: Maladaptive homeostatic plasticity in a rodent model of central pain syndrome: thalamic hyperexcitability after spinothalamic tract lesions. J Neurosci. 2008 Nov 12;28(46):11959-69. doi: 10.1523/JNEUROSCI.3296-08.2008. [PubMed:19005061 ]
Matthews EA, Dickenson AH: Effects of ethosuximide, a T-type Ca(2+) channel blocker, on dorsal horn neuronal responses in rats. Eur J Pharmacol. 2001 Mar;415(2-3):141-9. [PubMed:11274992 ]

Showing metabocard for Methsuximide (HMDB0015611)

MOL for HMDB0015611 (Methsuximide)

3D MOL for HMDB0015611 (Methsuximide)

3D SDF for HMDB0015611 (Methsuximide)

3D-SDF for HMDB0015611 (Methsuximide)

PDB for HMDB0015611 (Methsuximide)

3D PDB for HMDB0015611 (Methsuximide)

SMILES for HMDB0015611 (Methsuximide)

INCHI for HMDB0015611 (Methsuximide)

Structure for HMDB0015611 (Methsuximide)

3D Structure for HMDB0015611 (Methsuximide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References