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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:29:11 UTC
Update Date2019-07-23 07:18:51 UTC
HMDB IDHMDB0062577
Secondary Accession Numbers
  • HMDB62577
Metabolite Identification
Common NamePhosphatidylcholine O-34:2
DescriptionPhosphatidylcholine O-34:2, also known as thimet or PHoric acid, belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). Most of the research on reproductive effects has been conducted on farmers working with pesticides and insecticdes in rural areas. Phosphatidylcholine O-34:2 is possibly neutral. Phosphatidylcholine O-34:2 is a potentially toxic compound. Acetylcholine esterase breaks down the neurotransmitter acetylcholine, which is released at nerve and muscle junctions, in order to allow the muscle or organ to relax. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved.
Structure
Data?1563866331
Synonyms
ValueSource
O,O-Diethyl S-(ethylthio)methyl phosphorodithioateChEBI
O,O-Diethyl S-[(ethylsulfanyl)methyl] dithiophosphateChEBI
O,O-Diethyl S-ethylmercaptomethyl dithiophosphateChEBI
Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) esterChEBI
ThimetChEBI
O,O-Diethyl S-(ethylthio)methyl phosphorodithioic acidGenerator
O,O-Diethyl S-[(ethylsulfanyl)methyl] dithiophosphoric acidGenerator
O,O-Diethyl S-[(ethylsulphanyl)methyl] dithiophosphateGenerator
O,O-Diethyl S-[(ethylsulphanyl)methyl] dithiophosphoric acidGenerator
O,O-Diethyl S-ethylmercaptomethyl dithiophosphoric acidGenerator
Phosphorodithioate, O,O-diethyl S-((ethylthio)methyl) esterGenerator
PHoric acidHMDB
PHateHMDB
PHic acidHMDB
Thimet 10gHMDB
Thimet 10-gHMDB
Thimet 10 gHMDB
Chemical FormulaC7H17O2PS3
Average Molecular Weight260.377
Monoisotopic Molecular Weight260.01282837
IUPAC NameO,O-diethyl {[(ethylsulfanyl)methyl]sulfanyl}phosphonothioate
Traditional Namerampart
CAS Registry Number298-02-2
SMILES
CCOP(=S)(OCC)SCSCC
InChI Identifier
InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3
InChI KeyBULVZWIRKLYCBC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic dithiophosphoric acids and derivatives
Sub ClassDithiophosphate O-esters
Direct ParentDithiophosphate O-esters
Alternative Parents
Substituents
  • Dithiophosphate o-ester
  • Dithiophosphate s-ester
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organothiophosphorus compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.037 g/lALOGPS
LogP3.71ALOGPS
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(3.71) g/LALOGPS
logP10(3.16) g/LChemAxon
logS10(-3.8) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity68.95 m³·mol⁻¹ChemAxon
Polarizability27.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.83731661259
DarkChem[M-H]-153.70431661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phosphatidylcholine O-34:2 GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8690000000-389dad16a59caffc79a82017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphatidylcholine O-34:2 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphatidylcholine O-34:2 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9200000000-982f1838d1ab58fda9662014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 10V, Positive-QTOFsplash10-0bt9-4930000000-536940f69767dcfa32592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 20V, Positive-QTOFsplash10-03fr-9410000000-edd61bd6bf01829ee0712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 40V, Positive-QTOFsplash10-03fr-9100000000-9231513319c344a8e4a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 10V, Negative-QTOFsplash10-001i-1890000000-2773b2f8dd4dd604b3992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 20V, Negative-QTOFsplash10-06si-7950000000-9aac6c50700b539fd0792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 40V, Negative-QTOFsplash10-00m0-2910000000-996ded89e76694fe16892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 10V, Positive-QTOFsplash10-01t9-9560000000-e1ae6dcd5627a1573a5d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 20V, Positive-QTOFsplash10-00b9-5900000000-a2feb285263c94a0fdd52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 40V, Positive-QTOFsplash10-0002-9000000000-39d4ad61034257710be62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 10V, Negative-QTOFsplash10-0a4i-0590000000-176c82bfdacfb604a1192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 20V, Negative-QTOFsplash10-0zfr-0910000000-53991a594f0917a1db892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylcholine O-34:2 40V, Negative-QTOFsplash10-00di-2910000000-8f1600d8f0b4bb436a5f2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034846
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18690
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhorate
METLIN IDNot Available
PubChem Compound4790
PDB IDNot Available
ChEBI ID38764
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