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Showing metabocard for Dimethyldithiophosphate (HMDB0061737)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2014-09-22 19:35:51 UTC
Update Date2023-02-21 17:30:27 UTC
HMDB IDHMDB0061737
Secondary Accession Numbers
  • HMDB61737
Metabolite Identification
Common NameDimethyldithiophosphate
DescriptionDimethyldithiophosphate, also known as O,O-dimethyldithiophosphate, O,O-dimethyl phosphorodithioate, copper (+1) salt or O,O-dimethyldithiophosphoric acid, is classified as a member of the phosphorodithioic acid O,O-diesters. Phosphorodithioic acid O,O-diesters are organooxygen compounds that contain a phosphorodithioic acid, which is O,O-disubstituted by an organyl group. Dimethyldithiophosphate is considered to be slightly soluble (in water) and acidic. (ChemoSummarizer)
Structure
Data?1677000627
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061737 (Dimethyldithiophosphate)


  Mrv0541 08291400292D          

  7  6  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0061737 (Dimethyldithiophosphate)

HMDB0061737
     RDKit          3D
Dimethyldithiophosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4503   -0.2938   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.1486   -1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527    0.2640   -0.2539 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1374    0.3100    1.4378 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    2.1416   -0.9633 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.9567   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -0.8737    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -1.2493   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    0.5322   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -0.3332    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    3.0822    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -0.7640    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -1.7767    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    0.0660    0.0592 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
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
M  END
Download

3D SDF for HMDB0061737 (Dimethyldithiophosphate)


  Mrv0541 08291400292D          

  7  6  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061737

> <DATABASE_NAME>
hmdb

> <SMILES>
COP(S)(=S)OC

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O2PS2/c1-3-5(6,7)4-2/h1-2H3,(H,6,7)

> <INCHI_KEY>
CZGGKXNYNPJFAX-UHFFFAOYSA-N

> <FORMULA>
C2H7O2PS2

> <MOLECULAR_WEIGHT>
158.18

> <EXACT_MASS>
157.96250736

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.797239876282143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O,O-dimethyl sulfanylphosphonothioate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.3712682266666665

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3538234238997982

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
35.5986

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061737 (Dimethyldithiophosphate)

HMDB0061737
     RDKit          3D
Dimethyldithiophosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4503   -0.2938   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.1486   -1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527    0.2640   -0.2539 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1374    0.3100    1.4378 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    2.1416   -0.9633 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.9567   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -0.8737    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -1.2493   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    0.5322   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -0.3332    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    3.0822    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -0.7640    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -1.7767    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    0.0660    0.0592 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
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0061737 (Dimethyldithiophosphate)

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    6  S   UNK     0       3.080  -0.000   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4    6    7                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0061737 (Dimethyldithiophosphate)

COMPND    HMDB0061737
HETATM    1  C1  UNL     1      -2.450  -0.294  -0.232  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.373  -0.149  -1.068  1.00  0.00           O  
HETATM    3  P1  UNL     1       0.053   0.264  -0.254  1.00  0.00           P  
HETATM    4  S1  UNL     1      -0.137   0.310   1.438  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.677   2.142  -0.963  1.00  0.00           S  
HETATM    6  O2  UNL     1       1.181  -0.957  -0.659  1.00  0.00           O  
HETATM    7  C2  UNL     1       2.199  -0.874   0.270  1.00  0.00           C  
HETATM    8  H1  UNL     1      -2.963  -1.249  -0.517  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.168   0.532  -0.455  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.203  -0.333   0.842  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.834   3.082   0.050  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.750  -0.764   1.275  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.843  -1.777   0.214  1.00  0.00           H  
HETATM   14  H7  UNL     1       2.757   0.066   0.059  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4    4    5    6
CONECT    5   11
CONECT    6    7
CONECT    7   12   13   14
END
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SMILES for HMDB0061737 (Dimethyldithiophosphate)

COP(S)(=S)OC
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INCHI for HMDB0061737 (Dimethyldithiophosphate)

InChI=1S/C2H7O2PS2/c1-3-5(6,7)4-2/h1-2H3,(H,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dimethyldithiophosphoric acidGenerator
O,O-Dimethyl phosphorodithioate, copper (+2) saltHMDB
O,O-Dimethyl phosphorodithioate, sodium saltHMDB
O,O-Dimethyl phosphorodithioate, sodium salt dihydrateHMDB
O,O-DimethyldithiophosphateHMDB
O,O-Dimethyl phosphorodithioateHMDB
O,O-Dimethyl phosphorodithioate, copper (+1) saltHMDB
O,O-Dimethyl phosphorodithioate, potassium saltHMDB
DMDTPHMDB
O,O-Dimethyl phosphorodithioate, ammonia saltHMDB
O,O-Dimethyl sulfanylphosphonothioic acidGenerator
O,O-Dimethyl sulphanylphosphonothioateGenerator
O,O-Dimethyl sulphanylphosphonothioic acidGenerator
Chemical FormulaC2H7O2PS2
Average Molecular Weight158.18
Monoisotopic Molecular Weight157.96250736
IUPAC NameO,O-dimethyl sulfanylphosphonothioate
Traditional NameO,O-dimethyl sulfanylphosphonothioate
CAS Registry NumberNot Available
SMILES
COP(S)(=S)OC
InChI Identifier
InChI=1S/C2H7O2PS2/c1-3-5(6,7)4-2/h1-2H3,(H,6,7)
InChI KeyCZGGKXNYNPJFAX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphorodithioic acid o,o-diesters. These are organooxygen compounds that contain a phosphorodithioic acid, which is O,O-disubstituted by an organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic dithiophosphoric acids and derivatives
Sub ClassDithiophosphate O-esters
Direct ParentPhosphorodithioic acid O,O-diesters
Alternative Parents
Substituents
  • Phosphorodithioic acid o,o-diester
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial application
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
logP1.75ALOGPS
logP1.37ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.6 m³·mol⁻¹ChemAxon
Polarizability13.8 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
DarkChem[M+H]+131.07831661259
DarkChem[M-H]-126.11531661259
DeepCCS[M+H]+121.0730932474
DeepCCS[M-H]-118.26830932474
DeepCCS[M-2H]-154.57130932474
DeepCCS[M+Na]+129.39230932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+120.432859911
AllCCS[M+NH4]+127.032859911
AllCCS[M+Na]+127.932859911
AllCCS[M-H]-138.432859911
AllCCS[M+Na-2H]-142.332859911
AllCCS[M+HCOO]-146.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DimethyldithiophosphateCOP(S)(=S)OC1748.7Standard polar33892256
DimethyldithiophosphateCOP(S)(=S)OC1102.2Standard non polar33892256
DimethyldithiophosphateCOP(S)(=S)OC1133.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dimethyldithiophosphate,1TMS,isomer #1COP(=S)(OC)S[Si](C)(C)C1284.6Semi standard non polar33892256
Dimethyldithiophosphate,1TMS,isomer #1COP(=S)(OC)S[Si](C)(C)C1281.0Standard non polar33892256
Dimethyldithiophosphate,1TMS,isomer #1COP(=S)(OC)S[Si](C)(C)C1730.4Standard polar33892256
Dimethyldithiophosphate,1TBDMS,isomer #1COP(=S)(OC)S[Si](C)(C)C(C)(C)C1523.6Semi standard non polar33892256
Dimethyldithiophosphate,1TBDMS,isomer #1COP(=S)(OC)S[Si](C)(C)C(C)(C)C1546.5Standard non polar33892256
Dimethyldithiophosphate,1TBDMS,isomer #1COP(=S)(OC)S[Si](C)(C)C(C)(C)C1848.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyldithiophosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-0900000000-915554826471f43b6c6e2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyldithiophosphate 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 - Dimethyldithiophosphate 10V, Positive-QTOFsplash10-0a6r-0900000000-fed720258d5639a4f03c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiophosphate 20V, Positive-QTOFsplash10-0a4i-0900000000-5d6674bb1353f89ebb9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiophosphate 40V, Positive-QTOFsplash10-004i-3900000000-e25e4dad973288e886702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiophosphate 10V, Negative-QTOFsplash10-0a4i-0900000000-3f6027e52f675dd516712016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiophosphate 20V, Negative-QTOFsplash10-0a4i-0900000000-daec7f28aa186f0c9fe92016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiophosphate 40V, Negative-QTOFsplash10-00di-0900000000-6b3dfcbd7546af8aab232016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiophosphate 10V, Negative-QTOFsplash10-0a4i-0900000000-7ddcb6250d2b5d611c2e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiophosphate 20V, Negative-QTOFsplash10-0a4i-0900000000-b23a668cde4c52c105a82021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiophosphate 40V, Negative-QTOFsplash10-001l-9100000000-301dbc29f8a7fe4906202021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiophosphate 10V, Positive-QTOFsplash10-0a4i-0900000000-3ee785c8f9c6e262ab7a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiophosphate 20V, Positive-QTOFsplash10-00di-0900000000-63112c05cc48a6ff13932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyldithiophosphate 40V, Positive-QTOFsplash10-00di-0900000000-adfd0364000b44c5a3db2021-09-25Wishart 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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.000535 (0.000339-0.000843) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal 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 Compound12959
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029804
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available