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Showing metabocard for Dimethyldithiocarbamic acid (HMDB0251397)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:45:22 UTC
Update Date2021-09-26 23:03:23 UTC
HMDB IDHMDB0251397
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethyldithiocarbamic acid
Descriptiondimethyldithiocarbamic acid, also known as DMDC or dimethylcarbamodithioate, belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. It is one of the simplest organic dithiocarbamate. It is a component of various pesticides and rubber chemicals in the form of its salts sodium dimethyldithiocarbamate, and potassium dimethyldithiocarbamate) as well as its complexes zinc dimethyldithiocarbamate, ferric dimethyldithiocarbamate, and nickel bis(dimethyldithiocarbamate). dimethyldithiocarbamic acid is a moderately acidic compound (based on its pKa). Oxidation gives thiram. Dimethyldithiocarbamate is the organosulfur anion with the formula (CH3)2NCS2−. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethyldithiocarbamic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethyldithiocarbamic 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 HMDB0251397 (Dimethyldithiocarbamic acid)


  Mrv1572004191604202D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   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
    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 N   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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
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3D MOL for HMDB0251397 (Dimethyldithiocarbamic acid)

HMDB0251397
     RDKit          3D
Dimethyldithiocarbamic acid
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.2529   -0.2785   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -0.1304   -0.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    0.0335    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.1541   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -0.3389   -2.2159 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    0.0243    0.4657 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -1.0171   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.6974   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.5344   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -0.9201    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.7843    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    0.4468    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    1.3872    0.6601 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  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
Download

3D SDF for HMDB0251397 (Dimethyldithiocarbamic acid)


  Mrv1572004191604202D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   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
    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 N   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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251397

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C(S)=S

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)

> <INCHI_KEY>
MZGNSEAPZQGJRB-UHFFFAOYSA-N

> <FORMULA>
C3H7NS2

> <MOLECULAR_WEIGHT>
121.22

> <EXACT_MASS>
121.001991577

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.519470207353642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.2938448206666664

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.014062646396084

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
35.5185

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl[sulfanyl(carbonothioyl)]amine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251397 (Dimethyldithiocarbamic acid)

HMDB0251397
     RDKit          3D
Dimethyldithiocarbamic acid
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.2529   -0.2785   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -0.1304   -0.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    0.0335    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.1541   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -0.3389   -2.2159 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    0.0243    0.4657 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -1.0171   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.6974   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.5344   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -0.9201    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.7843    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    0.4468    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    1.3872    0.6601 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  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0251397 (Dimethyldithiocarbamic acid)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    5  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4    5    6                                                  
CONECT    4    1    2    3                                                  
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0251397 (Dimethyldithiocarbamic acid)

COMPND    HMDB0251397
HETATM    1  C1  UNL     1      -1.253  -0.278  -1.001  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.150  -0.130  -0.078  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.399   0.033   1.341  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.151  -0.154  -0.627  1.00  0.00           C  
HETATM    5  S1  UNL     1       1.385  -0.339  -2.216  1.00  0.00           S  
HETATM    6  S2  UNL     1       2.547   0.024   0.466  1.00  0.00           S  
HETATM    7  H1  UNL     1      -1.012  -1.017  -1.785  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.429   0.697  -1.527  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.149  -0.534  -0.430  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.372  -0.920   1.897  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.287   0.784   1.797  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.435   0.447   1.505  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.829   1.387   0.660  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4
CONECT    3   10   11   12
CONECT    4    5    5    6
CONECT    6   13
END
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SMILES for HMDB0251397 (Dimethyldithiocarbamic acid)

CN(C)C(S)=S
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INCHI for HMDB0251397 (Dimethyldithiocarbamic acid)

InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dimethylcarbamodithioic acidChEBI
DimethyldithiocarbamateChEBI
DMDCChEBI
N,N-DimethyldithiocarbamateChEBI
N,N-Dimethyldithiocarbamic acidChEBI
DimethylcarbamodithioateGenerator
Dimethyldithiocarbamic acidGenerator
Chemical FormulaC3H7NS2
Average Molecular Weight121.22
Monoisotopic Molecular Weight121.001991577
IUPAC Namedimethyl[sulfanyl(carbonothioyl)]amine
Traditional Namedimethyl[sulfanyl(carbonothioyl)]amine
CAS Registry NumberNot Available
SMILES
CN(C)C(S)=S
InChI Identifier
InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)
InChI KeyMZGNSEAPZQGJRB-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
Physiological effectNot Available
Disposition
Biological location
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
logP1.58ALOGPS
logP1.29ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.52 m³·mol⁻¹ChemAxon
Polarizability12.52 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]+126.43530932474
DeepCCS[M-H]-124.51230932474
DeepCCS[M-2H]-160.00530932474
DeepCCS[M+Na]+134.36430932474
AllCCS[M+H]+128.232859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+131.932859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-133.132859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-143.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dimethyldithiocarbamic acidCN(C)C(S)=S1853.4Standard polar33892256
Dimethyldithiocarbamic acidCN(C)C(S)=S1162.2Standard non polar33892256
Dimethyldithiocarbamic acidCN(C)C(S)=S1360.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dimethyldithiocarbamic acid,1TMS,isomer #1CN(C)C(=S)S[Si](C)(C)C1335.0Semi standard non polar33892256
Dimethyldithiocarbamic acid,1TMS,isomer #1CN(C)C(=S)S[Si](C)(C)C1185.7Standard non polar33892256
Dimethyldithiocarbamic acid,1TMS,isomer #1CN(C)C(=S)S[Si](C)(C)C1672.2Standard polar33892256
Dimethyldithiocarbamic acid,1TBDMS,isomer #1CN(C)C(=S)S[Si](C)(C)C(C)(C)C1547.3Semi standard non polar33892256
Dimethyldithiocarbamic acid,1TBDMS,isomer #1CN(C)C(=S)S[Si](C)(C)C(C)(C)C1460.3Standard non polar33892256
Dimethyldithiocarbamic acid,1TBDMS,isomer #1CN(C)C(=S)S[Si](C)(C)C(C)(C)C1818.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyldithiocarbamic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9200000000-a2582d46e9e980c7161e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyldithiocarbamic 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 - Dimethyldithiocarbamic acid 10V, Positive-QTOFsplash10-00di-1900000000-e889733d7de8c74493362016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 20V, Positive-QTOFsplash10-00di-2900000000-ea3ca81a848bddfd74722016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 40V, Positive-QTOFsplash10-00b9-9300000000-40f4da91d2da0947c5df2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 10V, Negative-QTOFsplash10-014i-1900000000-5b6b192ba154a6f106dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 20V, Negative-QTOFsplash10-016r-8900000000-0c503ffcdad1c62dad832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 40V, Negative-QTOFsplash10-0gdi-5900000000-15e7c925bba6ff416f942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 10V, Positive-QTOFsplash10-00dr-7900000000-83e68ce1f487f363856f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 20V, Positive-QTOFsplash10-000i-9000000000-6ed729ead668a5557a152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 40V, Positive-QTOFsplash10-000i-9000000000-95eb789f1dd1a28392812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 10V, Negative-QTOFsplash10-014i-0900000000-1593ea25500b3e675b052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 20V, Negative-QTOFsplash10-014i-0900000000-1593ea25500b3e675b052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiocarbamic acid 40V, Negative-QTOFsplash10-004i-9000000000-d27308673fc4ae1184942021-10-12Wishart 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 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 LinkDimethyldithiocarbamate
METLIN IDNot Available
PubChem Compound6599
PDB IDNot Available
ChEBI ID83061
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 ]