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Showing metabocard for Paramethadione (HMDB0014755)

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enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2023-02-21 17:18:16 UTC
HMDB IDHMDB0014755
Secondary Accession Numbers
  • HMDB14755
Metabolite Identification
Common NameParamethadione
DescriptionParamethadione is only found in individuals that have used or taken this drug. It is an anticonvulsant in the oxazolidinedione class. It is associated with fetal trimethadione syndrome, which is also known as paramethadione syndrome.Dione anticonvulsants such as paramethadione reduce T-type calcium currents in thalamic neurons (including thalamic relay neurons). This inhibits corticothalamic transmission and raises the threshold for repetitive activity in the thalamus. This results in a dampening of the abnormal thalamocortical rhythmicity proposed to underlie the 3-Hz spike-and-wave discharge seen on electroencephalogram (EEG) during absence seizures.
Structure
Data?1676999896
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014755 (Paramethadione)

617
  Mrv0541 02231214492D          

 11 11  0  0  1  0            999 V2000
    2.6897    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0014755 (Paramethadione)

HMDB0014755
     RDKit          3D
Paramethadione
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4673    1.1722   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    0.3850   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.2991   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -1.2696    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -0.9841   -1.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -1.0861   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.9557   -1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.0482   -0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.2755    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.6747    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    1.8507    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    0.8989   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    1.1560    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    2.2464   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.4345   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.9786   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -2.0165    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -1.8188    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.7822    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.5935    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    1.1451    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    0.5051    1.8111 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
Download

3D SDF for HMDB0014755 (Paramethadione)

617
  Mrv0541 02231214492D          

 11 11  0  0  1  0            999 V2000
    2.6897    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014755

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(C)OC(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3

> <INCHI_KEY>
VQASKUSHBVDKGU-UHFFFAOYSA-N

> <FORMULA>
C7H11NO3

> <MOLECULAR_WEIGHT>
157.1671

> <EXACT_MASS>
157.073893223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.386610378293781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.0266687253333333

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
37.7242

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paramethadione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014755 (Paramethadione)

HMDB0014755
     RDKit          3D
Paramethadione
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4673    1.1722   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    0.3850   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.2991   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -1.2696    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -0.9841   -1.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -1.0861   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.9557   -1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.0482   -0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.2755    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.6747    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    1.8507    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    0.8989   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    1.1560    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    2.2464   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.4345   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.9786   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -2.0165    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -1.8188    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.7822    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.5935    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    1.1451    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    0.5051    1.8111 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0014755 (Paramethadione)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 617                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       5.021   0.964   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.501  -0.977   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080  -0.977   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.791  -1.406   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.561   0.964   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.026   1.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.037  -0.501   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.561   2.504   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.545  -0.501   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.346   2.946   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.791  -2.946   0.000  0.00  0.00           C+0
CONECT    1    5    9                                                       
CONECT    2    7                                                            
CONECT    3    9                                                            
CONECT    4    7    9   11                                                  
CONECT    5    1    6    7    8                                             
CONECT    6    5   10                                                       
CONECT    7    2    4    5                                                  
CONECT    8    5                                                            
CONECT    9    1    3    4                                                  
CONECT   10    6                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0014755 (Paramethadione)

COMPND    HMDB0014755
HETATM    1  C1  UNL     1       2.467   1.172  -0.031  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.675   0.385  -1.017  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.477  -0.299  -0.422  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.812  -1.270   0.660  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.254  -0.984  -1.416  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.553  -1.086  -0.948  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.430  -1.956  -1.281  1.00  0.00           O  
HETATM    8  N1  UNL     1      -1.782  -0.048  -0.009  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.967   0.276   0.753  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.542   0.675   0.052  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.324   1.851   0.413  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.557   0.899  -0.017  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.058   1.156   0.998  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.462   2.246  -0.374  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.331  -0.434  -1.425  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.376   0.979  -1.906  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.525  -2.016   0.284  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.118  -1.819   0.923  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.151  -0.782   1.601  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.668  -0.593   0.741  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.498   1.145   0.280  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.757   0.505   1.811  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5   10
CONECT    4   17   18   19
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   10
CONECT    9   20   21   22
CONECT   10   11   11
END
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SMILES for HMDB0014755 (Paramethadione)

CCC1(C)OC(=O)N(C)C1=O
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INCHI for HMDB0014755 (Paramethadione)

InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
ParadioneKegg
5-Ethyl-3,5-dimethyloxazolinedioneHMDB
Chemical FormulaC7H11NO3
Average Molecular Weight157.1671
Monoisotopic Molecular Weight157.073893223
IUPAC Name5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione
Traditional Nameparamethadione
CAS Registry Number115-67-3
SMILES
CCC1(C)OC(=O)N(C)C1=O
InChI Identifier
InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3
InChI KeyVQASKUSHBVDKGU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazolidinediones. Oxazolidinediones are compounds containing an oxazolidine ring which bears two ketones.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassOxazolidines
Direct ParentOxazolidinediones
Alternative Parents
Substituents
  • Oxazolidinedione
  • Dicarboximide
  • Carbamic acid ester
  • Carbonic acid derivative
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point101.5 °CNot Available
Water Solubility135 g/LNot Available
LogP0.3Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility135 g/LALOGPS
logP0.9ALOGPS
logP1.03ChemAxon
logS-0.07ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.61 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.72 m³·mol⁻¹ChemAxon
Polarizability15.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.78431661259
DarkChem[M-H]-131.46331661259
DeepCCS[M+H]+136.47330932474
DeepCCS[M-H]-132.64630932474
DeepCCS[M-2H]-170.09230932474
DeepCCS[M+Na]+145.44230932474
AllCCS[M+H]+133.432859911
AllCCS[M+H-H2O]+129.132859911
AllCCS[M+NH4]+137.532859911
AllCCS[M+Na]+138.632859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-134.132859911
AllCCS[M+HCOO]-135.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ParamethadioneCCC1(C)OC(=O)N(C)C1=O2024.8Standard polar33892256
ParamethadioneCCC1(C)OC(=O)N(C)C1=O1149.3Standard non polar33892256
ParamethadioneCCC1(C)OC(=O)N(C)C1=O1180.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Paramethadione EI-B (Non-derivatized)splash10-004i-6900000000-cb5c4b22a5f6eea03ccb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Paramethadione CI-B (Non-derivatized)splash10-0a4i-0900000000-6d7437f8325dda84507a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Paramethadione EI-B (Non-derivatized)splash10-004i-6900000000-cb5c4b22a5f6eea03ccb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Paramethadione CI-B (Non-derivatized)splash10-0a4i-0900000000-6d7437f8325dda84507a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Paramethadione GC-MS (Non-derivatized) - 70eV, Positivesplash10-05di-9300000000-2eb214bab933a55ae0372017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Paramethadione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9300000000-5b8273da08cb63d81fcf2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 10V, Positive-QTOFsplash10-0a4i-1900000000-939447f74cc7e7a8684e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 20V, Positive-QTOFsplash10-0kmi-9300000000-38031d50b903ad7c64982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 40V, Positive-QTOFsplash10-0pb9-9000000000-1e13dc003e64f9bfbd192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 10V, Negative-QTOFsplash10-0a4i-0900000000-f6573876063f4b2e67d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 20V, Negative-QTOFsplash10-0a4i-3900000000-9323279d26818d4466402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 40V, Negative-QTOFsplash10-0a4i-9000000000-6b6057da57118121825e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 10V, Positive-QTOFsplash10-0a4i-2900000000-a394c98603a9a56e9f0c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 20V, Positive-QTOFsplash10-0a4i-9300000000-383936e98ff88b8563012021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 40V, Positive-QTOFsplash10-0a4i-9000000000-41adabf4781a72bfc85f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 10V, Negative-QTOFsplash10-0a4i-0900000000-6bfe1fe3bf97bb99356d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 20V, Negative-QTOFsplash10-0bt9-8900000000-d20643ca1c05d11031f52021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paramethadione 40V, Negative-QTOFsplash10-0pvi-9300000000-7eb87c0cc4c9749b272d2021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00617 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00617 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00617
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7979
KEGG Compound IDC07411
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkParamethadione
METLIN IDNot Available
PubChem Compound8280
PDB IDNot Available
ChEBI ID250989
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Feldman GL, Weaver DD, Lovrien EW: The fetal trimethadione syndrome: report of an additional family and further delineation of this syndrome. Am J Dis Child. 1977 Dec;131(12):1389-92. [PubMed:412416 ]
  2. Hoffman DJ, Chun AH: Paramethadione and metabolite serum levels in humans after a single oral paramethadione dose. J Pharm Sci. 1975 Oct;64(10):1702-3. [PubMed:1185541 ]

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Tanaka E, Kurata N, Yasuhara H: Involvement of cytochrome P450 2C9, 2E1 and 3A4 in trimethadione N-demethylation in human microsomes. J Clin Pharm Ther. 2003 Dec;28(6):493-6. [PubMed:14651673 ]
  2. Kurata N, Nishimura Y, Iwase M, Fischer NE, Tang BK, Inaba T, Yasuhara H: Trimethadione metabolism by human liver cytochrome P450: evidence for the involvement of CYP2E1. Xenobiotica. 1998 Nov;28(11):1041-7. [PubMed:9879636 ]
Enzyme Details
2. Cytochrome P450 2C9
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Tanaka E, Kurata N, Yasuhara H: Involvement of cytochrome P450 2C9, 2E1 and 3A4 in trimethadione N-demethylation in human microsomes. J Clin Pharm Ther. 2003 Dec;28(6):493-6. [PubMed:14651673 ]
Enzyme Details
3. Cytochrome P450 2E1
General function:
Involved in monooxygenase activity
Specific function:
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:
CYP2E1
Uniprot ID:
P05181
Molecular weight:
56848.42
References
  1. Kurata N, Nishimura Y, Iwase M, Fischer NE, Tang BK, Inaba T, Yasuhara H: Trimethadione metabolism by human liver cytochrome P450: evidence for the involvement of CYP2E1. Xenobiotica. 1998 Nov;28(11):1041-7. [PubMed:9879636 ]
  2. Tanaka E, Terada M, Misawa S: Cytochrome P450 2E1: its clinical and toxicological role. J Clin Pharm Ther. 2000 Jun;25(3):165-75. [PubMed:10886461 ]
Enzyme Details
4. Cytochrome P450 2C8
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:
CYP2C8
Uniprot ID:
P10632
Molecular weight:
55824.275
References
  1. Kurata N, Nishimura Y, Iwase M, Fischer NE, Tang BK, Inaba T, Yasuhara H: Trimethadione metabolism by human liver cytochrome P450: evidence for the involvement of CYP2E1. Xenobiotica. 1998 Nov;28(11):1041-7. [PubMed:9879636 ]
Enzyme Details
5. Voltage-dependent T-type calcium channel subunit alpha-1I
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. Isoform alpha-1I gives rise to T-type calcium currents. T-type calcium channels belong to the "low-voltage activated (LVA)" group and are strongly blocked by nickel and 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. Gates in voltage ranges similar to, but higher than alpha 1G or alpha 1H
Gene Name:
CACNA1I
Uniprot ID:
Q9P0X4
Molecular weight:
245100.8
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]