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Showing metabocard for Diethyldithiocarbamic acid (HMDB0251244)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:34:33 UTC
Update Date2021-09-26 23:03:07 UTC
HMDB IDHMDB0251244
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiethyldithiocarbamic acid
DescriptionDitiocarb, also known as ditiocarb sodium or imuthiol, belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Based on a literature review a significant number of articles have been published on Ditiocarb. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diethyldithiocarbamic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diethyldithiocarbamic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251244 (Diethyldithiocarbamic acid)


  Mrv0541 02231216152D          

  8  7  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
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3D MOL for HMDB0251244 (Diethyldithiocarbamic acid)

HMDB0251244
     RDKit          3D
Diethyldithiocarbamic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.9813   -0.9206    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.0986   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.3030   -0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -0.7360   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -0.5072   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    1.5424    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    2.0184    0.6804 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    2.7887    0.6790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -0.8317    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.7397    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -1.9683    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    1.0455   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -0.2019   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.0095   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -1.6987    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -1.4681   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.2934   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -0.3366    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    2.3285    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0251244 (Diethyldithiocarbamic acid)


  Mrv0541 02231216152D          

  8  7  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251244

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C(S)=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
LMBWSYZSUOEYSN-UHFFFAOYSA-N

> <FORMULA>
C5H11NS2

> <MOLECULAR_WEIGHT>
149.278

> <EXACT_MASS>
149.033290737

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.142004210396635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl[sulfanyl(carbonothioyl)]amine

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.0074607299999996

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.001002081018951

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
45.0157

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyldithiocarbamate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251244 (Diethyldithiocarbamic acid)

HMDB0251244
     RDKit          3D
Diethyldithiocarbamic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.9813   -0.9206    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.0986   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.3030   -0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -0.7360   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -0.5072   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    1.5424    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    2.0184    0.6804 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    2.7887    0.6790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -0.8317    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.7397    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -1.9683    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    1.0455   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -0.2019   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.0095   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -1.6987    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -1.4681   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.2934   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -0.3366    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    2.3285    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0251244 (Diethyldithiocarbamic acid)

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  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0251244 (Diethyldithiocarbamic acid)

COMPND    HMDB0251244
HETATM    1  C1  UNL     1      -1.981  -0.921   0.472  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.398   0.099  -0.460  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.035   0.303  -0.217  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.959  -0.736  -0.521  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.393  -0.507  -0.233  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.419   1.542   0.322  1.00  0.00           C  
HETATM    7  S1  UNL     1       1.925   2.018   0.680  1.00  0.00           S  
HETATM    8  S2  UNL     1      -0.848   2.789   0.679  1.00  0.00           S  
HETATM    9  H1  UNL     1      -3.092  -0.832   0.403  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.706  -0.740   1.531  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.727  -1.968   0.233  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.910   1.045  -0.293  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.554  -0.202  -1.511  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.900  -1.010  -1.621  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.683  -1.699   0.008  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.961  -1.468  -0.487  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.792   0.293  -0.886  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.658  -0.337   0.823  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.511   2.328   1.844  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    6
CONECT    4    5   14   15
CONECT    5   16   17   18
CONECT    6    7    7    8
CONECT    8   19
END
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SMILES for HMDB0251244 (Diethyldithiocarbamic acid)

CCN(CC)C(S)=S
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INCHI for HMDB0251244 (Diethyldithiocarbamic acid)

InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N,N-Diethylcarbamodithioic acidChEBI
N,N-Diethyldithiocarbamic acidChEBI
N,N-DiethylcarbamodithioateGenerator
N,N-DiethyldithiocarbamateGenerator
Ammonium salt ditiocarbMeSH
Bismuth salt ditiocarbMeSH
Diethylcarbamodithioic acidMeSH
DiethyldithiocarbamateMeSH
Diethyldithiocarbamate, sodiumMeSH
Diethyldithiocarbamate, zincMeSH
DithiocarbMeSH
Ditiocarb sodiumMeSH
Ditiocarb, ammonium saltMeSH
Ditiocarb, bismuth saltMeSH
Ditiocarb, lead saltMeSH
Ditiocarb, potassium saltMeSH
Ditiocarb, sodium saltMeSH
Ditiocarb, sodium salt, trihydrateMeSH
Ditiocarb, tin(4+) saltMeSH
Ditiocarb, zinc saltMeSH
ImuthiolMeSH
Lead salt ditiocarbMeSH
Potassium salt ditiocarbMeSH
Sodium diethyldithiocarbamateMeSH
Sodium salt ditiocarbMeSH
Sodium, ditiocarbMeSH
ThiocarbMeSH
Zinc diethyldithiocarbamateMeSH
Zinc salt ditiocarbMeSH
Diethyldithiocarbamic acidGenerator
DiethylcarbamodithioateGenerator
DitiocarbMeSH
Diethyl[sulphanyl(carbonothioyl)]amineGenerator
Chemical FormulaC5H11NS2
Average Molecular Weight149.278
Monoisotopic Molecular Weight149.033290737
IUPAC Namediethyl[sulfanyl(carbonothioyl)]amine
Traditional Namediethyldithiocarbamate
CAS Registry NumberNot Available
SMILES
CCN(CC)C(S)=S
InChI Identifier
InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
InChI KeyLMBWSYZSUOEYSN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganosulfur compounds
Alternative Parents
Substituents
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP3.1ALOGPS
logP2.01ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.02 m³·mol⁻¹ChemAxon
Polarizability16.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.15830932474
DeepCCS[M-H]-132.11130932474
DeepCCS[M-2H]-167.99530932474
DeepCCS[M+Na]+142.69930932474
AllCCS[M+H]+131.432859911
AllCCS[M+H-H2O]+127.532859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-132.732859911
AllCCS[M+Na-2H]-136.232859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diethyldithiocarbamic acidCCN(CC)C(S)=S2080.8Standard polar33892256
Diethyldithiocarbamic acidCCN(CC)C(S)=S1261.8Standard non polar33892256
Diethyldithiocarbamic acidCCN(CC)C(S)=S1566.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Diethyldithiocarbamic acid,1TMS,isomer #1CCN(CC)C(=S)S[Si](C)(C)C1505.2Semi standard non polar33892256
Diethyldithiocarbamic acid,1TMS,isomer #1CCN(CC)C(=S)S[Si](C)(C)C1343.9Standard non polar33892256
Diethyldithiocarbamic acid,1TMS,isomer #1CCN(CC)C(=S)S[Si](C)(C)C1690.2Standard polar33892256
Diethyldithiocarbamic acid,1TBDMS,isomer #1CCN(CC)C(=S)S[Si](C)(C)C(C)(C)C1729.3Semi standard non polar33892256
Diethyldithiocarbamic acid,1TBDMS,isomer #1CCN(CC)C(=S)S[Si](C)(C)C(C)(C)C1591.0Standard non polar33892256
Diethyldithiocarbamic acid,1TBDMS,isomer #1CCN(CC)C(=S)S[Si](C)(C)C(C)(C)C1832.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diethyldithiocarbamic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9300000000-7d8635ec0cb00b35f92a2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyldithiocarbamic acid 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 - Diethyldithiocarbamic acid 10V, Positive-QTOFsplash10-0udi-2900000000-a1cbfa24d8dba0a4285a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiocarbamic acid 20V, Positive-QTOFsplash10-0g4i-7900000000-1d54ebcbd09eb9175de12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiocarbamic acid 40V, Positive-QTOFsplash10-002f-9000000000-6b2a618d9e54c38c66e42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiocarbamic acid 10V, Negative-QTOFsplash10-006t-6900000000-7c627e873b5f167bbc8e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiocarbamic acid 20V, Negative-QTOFsplash10-00di-9200000000-4ed977feecae07b365632017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiocarbamic acid 40V, Negative-QTOFsplash10-0006-9100000000-f9a8341fc944b4125ee92017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiocarbamic acid 10V, Positive-QTOFsplash10-014i-0900000000-6c99eb8d1a3fda6643212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiocarbamic acid 20V, Positive-QTOFsplash10-014r-5900000000-a22cdcf64fd39cbf306e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiocarbamic acid 40V, Positive-QTOFsplash10-004i-9000000000-3be741399a9d72ed18b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiocarbamic acid 10V, Negative-QTOFsplash10-03dr-8900000000-55aea3fa4bc3b15a69a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiocarbamic acid 20V, Negative-QTOFsplash10-004i-9100000000-6dc62b5a0c9ccc1a48c72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiocarbamic acid 40V, Negative-QTOFsplash10-004i-9000000000-8137fa596dc94a01a2932021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02520
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8639
KEGG Compound IDC19150
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8987
PDB IDNot Available
ChEBI ID144353
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]