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Showing metabocard for Dithiophosphoric acid (HMDB0251495)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:51:22 UTC
Update Date2021-09-26 23:03:31 UTC
HMDB IDHMDB0251495
Secondary Accession NumbersNone
Metabolite Identification
Common NameDithiophosphoric acid
DescriptionDithiophosphoric acid, also known as dithiophosphate or phosphorodithioic acid, belongs to the class of inorganic compounds known as non-metal dithiophosphates. These are inorganic compounds in which the largest oxoanion is dithiophosphate, and in which the heaviest atom not in an oxoanion is a non-metal element. Based on a literature review a significant number of articles have been published on Dithiophosphoric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dithiophosphoric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dithiophosphoric 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 HMDB0251495 (Dithiophosphoric acid)


  Mrv1652309112110512D          

  5  4  0  0  0  0            999 V2000
    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
    0.8250    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   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  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0251495 (Dithiophosphoric acid)

HMDB0251495
     RDKit          3D
Dithiophosphoric acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.1836    1.4610   -0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -0.0401    0.2176 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2298   -1.0441   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    0.1329    1.7851 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -0.9642    0.4792 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    1.9288   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -0.9450   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.5292   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  1  6  1  0
  3  7  1  0
  5  8  1  0
M  END
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3D SDF for HMDB0251495 (Dithiophosphoric acid)


  Mrv1652309112110512D          

  5  4  0  0  0  0            999 V2000
    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
    0.8250    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   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  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251495

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(S)=S

> <INCHI_IDENTIFIER>
InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)

> <INCHI_KEY>
NAGJZTKCGNOGPW-UHFFFAOYSA-N

> <FORMULA>
H3O2PS2

> <MOLECULAR_WEIGHT>
130.12

> <EXACT_MASS>
129.931208683

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
9.891367963081985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfanylphosphonothioic acid

> <JCHEM_LOGP>
0.6153467813333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.4496181891073245

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3580408482878195

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
26.634

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfanylphosphonothioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251495 (Dithiophosphoric acid)

HMDB0251495
     RDKit          3D
Dithiophosphoric acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.1836    1.4610   -0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -0.0401    0.2176 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2298   -1.0441   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    0.1329    1.7851 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -0.9642    0.4792 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    1.9288   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -0.9450   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.5292   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  1  6  1  0
  3  7  1  0
  5  8  1  0
M  END
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PDB for HMDB0251495 (Dithiophosphoric acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    3  S   UNK     0       1.540   1.540   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0251495 (Dithiophosphoric acid)

COMPND    HMDB0251495
HETATM    1  O1  UNL     1      -0.184   1.461  -0.496  1.00  0.00           O  
HETATM    2  P1  UNL     1      -0.264  -0.040   0.218  1.00  0.00           P  
HETATM    3  O2  UNL     1      -1.230  -1.044  -0.765  1.00  0.00           O  
HETATM    4  S1  UNL     1      -1.011   0.133   1.785  1.00  0.00           S  
HETATM    5  S2  UNL     1       1.582  -0.964   0.479  1.00  0.00           S  
HETATM    6  H1  UNL     1       0.686   1.929  -0.378  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.154  -0.945  -0.463  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.575  -0.529  -0.379  1.00  0.00           H  
CONECT    1    2    6
CONECT    2    3    4    4    5
CONECT    3    7
CONECT    5    8
END
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SMILES for HMDB0251495 (Dithiophosphoric acid)

OP(O)(S)=S
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INCHI for HMDB0251495 (Dithiophosphoric acid)

InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dithioorthophosphoric acidChEBI
HSP(S)(OH)2ChEBI
Phosphorodithioic acidChEBI
DithioorthophosphateGenerator
PhosphorodithioateGenerator
DithiophosphateGenerator
Phosphorodithioic acid, zinc saltHMDB
Phosphorodithioic acid, zinc salt (2:1)HMDB
Zinc dithiophosphateHMDB
Chemical FormulaH3O2PS2
Average Molecular Weight130.12
Monoisotopic Molecular Weight129.931208683
IUPAC Namesulfanylphosphonothioic acid
Traditional Namesulfanylphosphonothioic acid
CAS Registry NumberNot Available
SMILES
OP(O)(S)=S
InChI Identifier
InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)
InChI KeyNAGJZTKCGNOGPW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal dithiophosphates. These are inorganic compounds in which the largest oxoanion is dithiophosphate, and in which the heaviest atom not in an oxoanion is a non-metal element.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal dithiophosphates
Direct ParentNon-metal dithiophosphates
Alternative ParentsNot Available
Substituents
  • Non-metal dithiophosphate
Molecular FrameworkNot Available
External Descriptors
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
logP0.62ChemAxon
pKa (Strongest Acidic)1.36ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.63 m³·mol⁻¹ChemAxon
Polarizability9.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+117.89830932474
DeepCCS[M-H]-116.02230932474
DeepCCS[M-2H]-151.39730932474
DeepCCS[M+Na]+125.39830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.7285 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid496.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid347.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid95.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid265.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid137.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid245.4 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 Acid246.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)743.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid535.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid45.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid578.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid217.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid323.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate659.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA408.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water334.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dithiophosphoric acidOP(O)(S)=S1967.8Standard polar33892256
Dithiophosphoric acidOP(O)(S)=S1028.0Standard non polar33892256
Dithiophosphoric acidOP(O)(S)=S1311.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dithiophosphoric acid,1TMS,isomer #1C[Si](C)(C)OP(O)(=S)S1338.3Semi standard non polar33892256
Dithiophosphoric acid,1TMS,isomer #1C[Si](C)(C)OP(O)(=S)S1187.0Standard non polar33892256
Dithiophosphoric acid,1TMS,isomer #1C[Si](C)(C)OP(O)(=S)S1896.4Standard polar33892256
Dithiophosphoric acid,1TMS,isomer #2C[Si](C)(C)SP(O)(O)=S1391.1Semi standard non polar33892256
Dithiophosphoric acid,1TMS,isomer #2C[Si](C)(C)SP(O)(O)=S1266.2Standard non polar33892256
Dithiophosphoric acid,1TMS,isomer #2C[Si](C)(C)SP(O)(O)=S1997.7Standard polar33892256
Dithiophosphoric acid,2TMS,isomer #1C[Si](C)(C)OP(=S)(S)O[Si](C)(C)C1404.7Semi standard non polar33892256
Dithiophosphoric acid,2TMS,isomer #1C[Si](C)(C)OP(=S)(S)O[Si](C)(C)C1336.9Standard non polar33892256
Dithiophosphoric acid,2TMS,isomer #1C[Si](C)(C)OP(=S)(S)O[Si](C)(C)C1671.0Standard polar33892256
Dithiophosphoric acid,2TMS,isomer #2C[Si](C)(C)OP(O)(=S)S[Si](C)(C)C1433.9Semi standard non polar33892256
Dithiophosphoric acid,2TMS,isomer #2C[Si](C)(C)OP(O)(=S)S[Si](C)(C)C1402.0Standard non polar33892256
Dithiophosphoric acid,2TMS,isomer #2C[Si](C)(C)OP(O)(=S)S[Si](C)(C)C1679.2Standard polar33892256
Dithiophosphoric acid,3TMS,isomer #1C[Si](C)(C)OP(=S)(O[Si](C)(C)C)S[Si](C)(C)C1478.2Semi standard non polar33892256
Dithiophosphoric acid,3TMS,isomer #1C[Si](C)(C)OP(=S)(O[Si](C)(C)C)S[Si](C)(C)C1488.4Standard non polar33892256
Dithiophosphoric acid,3TMS,isomer #1C[Si](C)(C)OP(=S)(O[Si](C)(C)C)S[Si](C)(C)C1504.2Standard polar33892256
Dithiophosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O)(=S)S1562.9Semi standard non polar33892256
Dithiophosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O)(=S)S1447.8Standard non polar33892256
Dithiophosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(O)(=S)S2085.2Standard polar33892256
Dithiophosphoric acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SP(O)(O)=S1601.8Semi standard non polar33892256
Dithiophosphoric acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SP(O)(O)=S1567.8Standard non polar33892256
Dithiophosphoric acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SP(O)(O)=S2133.4Standard polar33892256
Dithiophosphoric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=S)(S)O[Si](C)(C)C(C)(C)C1873.2Semi standard non polar33892256
Dithiophosphoric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=S)(S)O[Si](C)(C)C(C)(C)C1819.6Standard non polar33892256
Dithiophosphoric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=S)(S)O[Si](C)(C)C(C)(C)C1969.1Standard polar33892256
Dithiophosphoric acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(O)(=S)S[Si](C)(C)C(C)(C)C1906.0Semi standard non polar33892256
Dithiophosphoric acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(O)(=S)S[Si](C)(C)C(C)(C)C1903.0Standard non polar33892256
Dithiophosphoric acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(O)(=S)S[Si](C)(C)C(C)(C)C1961.7Standard polar33892256
Dithiophosphoric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2127.5Semi standard non polar33892256
Dithiophosphoric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2128.4Standard non polar33892256
Dithiophosphoric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=S)(O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C1910.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dithiophosphoric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2900000000-e05a0fd3b5086f4ef5f92021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dithiophosphoric 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 - Dithiophosphoric acid 10V, Positive-QTOFsplash10-001i-0900000000-76cec8c7b76f453146b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiophosphoric acid 20V, Positive-QTOFsplash10-001i-4900000000-7fcaac1c2010b57a75532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiophosphoric acid 40V, Positive-QTOFsplash10-002b-9000000000-6ba343ad75b8cb6b874f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiophosphoric acid 10V, Negative-QTOFsplash10-004i-4900000000-3a8d1c8c9a14c699d2e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiophosphoric acid 20V, Negative-QTOFsplash10-0006-9000000000-7ed10e2dbf916ab00db82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiophosphoric acid 40V, Negative-QTOFsplash10-0006-9400000000-7d42239ffa8896844d2b2021-10-12Wishart 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 ID134077
KEGG Compound IDNot Available
BioCyc IDCPD-3735
BiGG IDNot Available
Wikipedia LinkThiophosphate
METLIN IDNot Available
PubChem Compound152119
PDB IDNot Available
ChEBI ID74944
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 ]