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Showing metabocard for Trimethadione (HMDB0014491)

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enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2023-02-21 17:18:11 UTC
HMDB IDHMDB0014491
Secondary Accession Numbers
  • HMDB14491
Metabolite Identification
Common NameTrimethadione
DescriptionTrimethadione is only found in individuals that have used or taken this drug. It is an anticonvulsant effective in absence seizures, but generally reserved for refractory cases because of its toxicity. (From AMA Drug Evaluations Annual, 1994, p378)Trimethadione reduces T-type calcium currents in thalamic neurons, including thalamic relay neurons. It does so via the inhibition of voltage dependent T-type calcium channels. This raises the threshold for repetitive activity in the thalamus, and inhibits corticothalamic transmission. Thus, the abnormal thalamocortical rhythmicity, which is thought to underlie the 3-Hz spike-and-wave discharge seen on electroencephalogram(EEG) with absence seizures, is dampened.
Structure
Data?1676999891
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014491 (Trimethadione)

347
  Mrv0541 02231214372D          

 10 10  0  0  0  0            999 V2000
    2.6897    0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -1.4598    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  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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
M  END
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3D MOL for HMDB0014491 (Trimethadione)

HMDB0014491
     RDKit          3D
Trimethadione
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7802    0.2476   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471    0.2602    0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    0.3421    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    0.4145    2.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    0.3253    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.0282   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -1.4753    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    0.8554   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    0.1935   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    0.3118   -2.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -0.0126    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -0.4954   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    1.2352   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -1.5562    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -2.0821    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -1.7805   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    1.1401   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    1.7936    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.3110   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  END
Download

3D SDF for HMDB0014491 (Trimethadione)

347
  Mrv0541 02231214372D          

 10 10  0  0  0  0            999 V2000
    2.6897    0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -1.4598    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  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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
M  END
> <DATABASE_ID>
HMDB0014491

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3

> <INCHI_KEY>
IRYJRGCIQBGHIV-UHFFFAOYSA-N

> <FORMULA>
C6H9NO3

> <MOLECULAR_WEIGHT>
143.1406

> <EXACT_MASS>
143.058243159

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.58846152502696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.5041463303333331

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
33.200199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethadione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0014491 (Trimethadione)

HMDB0014491
     RDKit          3D
Trimethadione
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7802    0.2476   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471    0.2602    0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    0.3421    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    0.4145    2.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    0.3253    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.0282   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -1.4753    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    0.8554   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    0.1935   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    0.3118   -2.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -0.0126    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -0.4954   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    1.2352   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -1.5562    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -2.0821    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -1.7805   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    1.1401   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    1.7936    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.3110   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0014491 (Trimethadione)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 347                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       5.021   1.185   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.502  -0.756   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080  -0.756   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.791  -1.185   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.561   1.185   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.037  -0.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.026   1.661   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.561   2.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.545  -0.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.791  -2.725   0.000  0.00  0.00           C+0
CONECT    1    5    9                                                       
CONECT    2    6                                                            
CONECT    3    9                                                            
CONECT    4    6    9   10                                                  
CONECT    5    1    6    7    8                                             
CONECT    6    2    4    5                                                  
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    1    3    4                                                  
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0014491 (Trimethadione)

COMPND    HMDB0014491
HETATM    1  C1  UNL     1       2.780   0.248  -0.148  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.347   0.260   0.154  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.776   0.342   1.460  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.414   0.415   2.530  1.00  0.00           O  
HETATM    5  O2  UNL     1      -0.578   0.325   1.301  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.928  -0.028  -0.021  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.373  -1.475   0.010  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.082   0.855  -0.429  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.290   0.194  -0.794  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.458   0.312  -2.032  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.336  -0.013   0.771  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.034  -0.495  -0.922  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.142   1.235  -0.473  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.133  -1.556   0.825  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.472  -2.082   0.222  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.798  -1.781  -0.973  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.074   1.140  -1.482  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.120   1.794   0.186  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.019   0.311  -0.183  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    9
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7    8    9
CONECT    7   14   15   16
CONECT    8   17   18   19
CONECT    9   10   10
END
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SMILES for HMDB0014491 (Trimethadione)

CN1C(=O)OC(C)(C)C1=O
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INCHI for HMDB0014491 (Trimethadione)

InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
TridioneKegg
TrimetadioneHMDB
TrimethadionHMDB
TrimethdioneHMDB
Abbott brand OF trimethadioneHMDB
TrimetinHMDB
TroxidoneHMDB
Chemical FormulaC6H9NO3
Average Molecular Weight143.1406
Monoisotopic Molecular Weight143.058243159
IUPAC Nametrimethyl-1,3-oxazolidine-2,4-dione
Traditional Nametrimethadione
CAS Registry Number127-48-0
SMILES
CN1C(=O)OC(C)(C)C1=O
InChI Identifier
InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3
InChI KeyIRYJRGCIQBGHIV-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point46 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility212 g/LNot Available
LogP0Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility212 g/LALOGPS
logP0.07ALOGPS
logP0.5ChemAxon
logS0.17ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.61 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.2 m³·mol⁻¹ChemAxon
Polarizability13.59 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]+131.20431661259
DarkChem[M-H]-125.54731661259
DeepCCS[M+H]+127.5730932474
DeepCCS[M-H]-124.12630932474
DeepCCS[M-2H]-161.14730932474
DeepCCS[M+Na]+136.53930932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+125.832859911
AllCCS[M+NH4]+134.332859911
AllCCS[M+Na]+135.532859911
AllCCS[M-H]-126.932859911
AllCCS[M+Na-2H]-128.832859911
AllCCS[M+HCOO]-131.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.84 minutes32390414
Predicted by Siyang on May 30, 202210.7485 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.48 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1495.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid354.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid115.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid215.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid74.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid359.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid528.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)76.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid809.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid233.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1122.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid255.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate417.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA252.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water90.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TrimethadioneCN1C(=O)OC(C)(C)C1=O1908.9Standard polar33892256
TrimethadioneCN1C(=O)OC(C)(C)C1=O1010.7Standard non polar33892256
TrimethadioneCN1C(=O)OC(C)(C)C1=O1103.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Trimethadione EI-B (Non-derivatized)splash10-0a4l-8900000000-43db0866b0f6797cbff62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Trimethadione CI-B (Non-derivatized)splash10-0006-1900000000-5560efcfc7260e1dcfef2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Trimethadione EI-B (Non-derivatized)splash10-0a4l-8900000000-43db0866b0f6797cbff62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Trimethadione CI-B (Non-derivatized)splash10-0006-1900000000-5560efcfc7260e1dcfef2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimethadione GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9100000000-88bba4b2f392389bb2d02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimethadione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9200000000-46082deb9c636fb8f6252014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 10V, Positive-QTOFsplash10-0006-1900000000-cadbfe428b3321b1cc082016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 20V, Positive-QTOFsplash10-0006-0900000000-5ed5d9dd884dba5890242016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 40V, Positive-QTOFsplash10-006x-9000000000-d3d40f4617407850f4a62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 10V, Negative-QTOFsplash10-0006-2900000000-0d39e71814a5ed15503f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 20V, Negative-QTOFsplash10-0006-6900000000-690c1be64c11bb6972832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 40V, Negative-QTOFsplash10-0a4i-9000000000-79613f1372991c39908a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 10V, Negative-QTOFsplash10-0006-1900000000-bf6efd173e2ec81ec24b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 20V, Negative-QTOFsplash10-0005-9100000000-7199f0f2792c2c7abbf32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 40V, Negative-QTOFsplash10-0a4i-9000000000-e010af24e65b7370041d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 10V, Positive-QTOFsplash10-0006-4900000000-3e2daa1ffb23c9cf8e6c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 20V, Positive-QTOFsplash10-0006-9100000000-54c03842913d8ee3d5212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethadione 40V, Positive-QTOFsplash10-052f-9000000000-0173eb4fd0e871a137e02021-09-25Wishart 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 DB00347 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00347 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 IDDB00347
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5374
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrimethadione
METLIN IDNot Available
PubChem Compound5576
PDB IDNot Available
ChEBI ID131804
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 ReferencesNot Available

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. 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 ]
  2. 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 ]
  3. 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. 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 ]
  2. 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 ]
  3. 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
3. 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
  1. 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 ]
  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
4. 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. 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 ]
  2. 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 ]
  3. 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. 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. 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 ]
  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
6. 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
  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 ]
  3. Shen H, Zhang B, Shin JH, Lei D, Du Y, Gao X, Wang Q, Ohlemiller KK, Piccirillo J, Bao J: Prophylactic and therapeutic functions of T-type calcium blockers against noise-induced hearing loss. Hear Res. 2007 Apr;226(1-2):52-60. Epub 2006 Dec 31. [PubMed:17291698 ]
  4. Barton ME, Eberle EL, Shannon HE: The antihyperalgesic effects of the T-type calcium channel blockers ethosuximide, trimethadione, and mibefradil. Eur J Pharmacol. 2005 Oct 3;521(1-3):79-85. Epub 2005 Sep 19. [PubMed:16171802 ]
  5. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]