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Showing metabocard for dimethadione (HMDB0061093)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-09 16:17:49 UTC
Update Date2023-02-21 17:30:19 UTC
HMDB IDHMDB0061093
Secondary Accession Numbers
  • HMDB61093
Metabolite Identification
Common Namedimethadione
Descriptiondimethadione, also known as bax 1400Z or AC 1198, belongs to the class of organic compounds known as oxazolidinediones. Oxazolidinediones are compounds containing an oxazolidine ring which bears two ketones. dimethadione is an extremely weak basic (essentially neutral) compound (based on its pKa). It is most commonly used to treat epileptic conditions that are resistant to other treatments. Trimethadione is an oxazolidinedione anticonvulsant. dimethadione is a metabolite of trimethadione.
Structure
Data?1677000619
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061093 (dimethadione)


  Mrv0541 07091309172D          

  9  9  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for HMDB0061093 (dimethadione)

HMDB0061093
     RDKit          3D
dimethadione
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.1601   -0.5296    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -0.0451   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -1.1580   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    1.1064   -0.6418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    2.1661   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    3.3833   -0.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    1.6506    0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.3902    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.3466    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -0.8248    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    0.3338    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.4192    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -2.0161   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -0.7770   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -1.5308   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.3831    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0061093 (dimethadione)


  Mrv0541 07091309172D          

  9  9  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061093

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)

> <INCHI_KEY>
JYJFNDQBESEHJQ-UHFFFAOYSA-N

> <FORMULA>
C5H7NO3

> <MOLECULAR_WEIGHT>
129.114

> <EXACT_MASS>
129.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.605492875914475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5,5-dimethyl-2,5-dihydro-1,3-oxazol-2-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.6479710690000001

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9462993011749585

> <JCHEM_PKA_STRONGEST_BASIC>
-6.147307802382078

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
28.625200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethadione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061093 (dimethadione)

HMDB0061093
     RDKit          3D
dimethadione
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.1601   -0.5296    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -0.0451   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -1.1580   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    1.1064   -0.6418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    2.1661   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    3.3833   -0.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    1.6506    0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.3902    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.3466    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -0.8248    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    0.3338    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.4192    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -2.0161   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -0.7770   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -1.5308   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.3831    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0061093 (dimethadione)

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5    6    7                                                  
CONECT    4    6    8    9                                                  
CONECT    5    1    2    3    9                                             
CONECT    6    3    4                                                       
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0061093 (dimethadione)

COMPND    HMDB0061093
HETATM    1  C1  UNL     1      -1.160  -0.530   1.040  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.270  -0.045  -0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.154  -1.158  -1.130  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.861   1.106  -0.642  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.007   2.166  -0.458  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.178   3.383  -0.801  1.00  0.00           O  
HETATM    7  N1  UNL     1       1.135   1.651   0.202  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.015   0.390   0.414  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.019  -0.347   1.055  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.140  -0.825   0.632  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.217   0.334   1.743  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.670  -1.419   1.498  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.778  -2.016  -0.813  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.594  -0.777  -2.072  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.881  -1.531  -1.245  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.978  -0.383   0.687  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4    8
CONECT    3   13   14   15
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8
CONECT    8    9
CONECT    9   16
END
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SMILES for HMDB0061093 (dimethadione)

CC1(C)OC(=O)N=C1O
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INCHI for HMDB0061093 (dimethadione)

InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
BAX 1400ZHMDB
AC 1198HMDB
5,5-Dimethyl-2,4-oxazolidinedioneHMDB
DimethyloxazolidinedioneHMDB
5,5-Dimethyloxazolidine-2,4-dioneHMDB
Chemical FormulaC5H7NO3
Average Molecular Weight129.114
Monoisotopic Molecular Weight129.042593095
IUPAC Name4-hydroxy-5,5-dimethyl-2,5-dihydro-1,3-oxazol-2-one
Traditional Namedimethadione
CAS Registry NumberNot Available
SMILES
CC1(C)OC(=O)N=C1O
InChI Identifier
InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)
InChI KeyJYJFNDQBESEHJQ-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility18.2 g/LALOGPS
logP0.27ALOGPS
logP0.65ChemAxon
logS-0.85ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.63 m³·mol⁻¹ChemAxon
Polarizability11.61 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]+127.93431661259
DarkChem[M-H]-120.97731661259
DeepCCS[M+H]+131.78830932474
DeepCCS[M-H]-129.75530932474
DeepCCS[M-2H]-166.0430932474
DeepCCS[M+Na]+140.72730932474
AllCCS[M+H]+127.432859911
AllCCS[M+H-H2O]+122.832859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-122.732859911
AllCCS[M+Na-2H]-124.932859911
AllCCS[M+HCOO]-127.432859911

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, 2022.1.89 minutes32390414
Predicted by Siyang on May 30, 202210.4432 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.21 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1350.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid357.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid104.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid229.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid64.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid350.2 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 Acid487.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)142.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid733.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid225.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid922.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid258.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid273.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate564.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA277.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water126.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
dimethadioneCC1(C)OC(=O)N=C1O2390.8Standard polar33892256
dimethadioneCC1(C)OC(=O)N=C1O1093.7Standard non polar33892256
dimethadioneCC1(C)OC(=O)N=C1O1198.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
dimethadione,1TMS,isomer #1CC1(C)OC(=O)N=C1O[Si](C)(C)C1290.7Semi standard non polar33892256
dimethadione,1TBDMS,isomer #1CC1(C)OC(=O)N=C1O[Si](C)(C)C(C)(C)C1506.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - dimethadione GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9200000000-870ddcc66615b8b52da42017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - dimethadione GC-MS (1 TMS) - 70eV, Positivesplash10-059l-9400000000-e0439179b828f4baa3eb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - dimethadione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 10V, Positive-QTOFsplash10-001i-1900000000-52459f02d3fcac41a0332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 20V, Positive-QTOFsplash10-0a4i-9300000000-cf807441853e04ba02562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 40V, Positive-QTOFsplash10-0006-9400000000-b6e1bb62340acf9c2ec52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 10V, Negative-QTOFsplash10-004i-1900000000-fa77d0782ad4883836a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 20V, Negative-QTOFsplash10-004i-3900000000-73c949319562bf9085122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 40V, Negative-QTOFsplash10-0006-9000000000-b58021da64ed9330ec402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 10V, Negative-QTOFsplash10-0a4i-9100000000-326c6212bda981bc4ceb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 20V, Negative-QTOFsplash10-053u-9000000000-15d15c83628c92bb16682021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 40V, Negative-QTOFsplash10-0006-9000000000-f8092cf49312e6d6287a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 10V, Positive-QTOFsplash10-053r-9500000000-89bdb7940c56b581d9fd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 20V, Positive-QTOFsplash10-0006-9100000000-d028fb01e3bb1903e3ce2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - dimethadione 40V, Positive-QTOFsplash10-0006-9000000000-dad1e414d62a246d41c52021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3081
PDB IDNot Available
ChEBI IDNot Available
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