You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:29:11 UTC
Update Date2017-12-07 21:21:17 UTC
HMDB IDHMDB0062577
Secondary Accession Numbers
  • HMDB62577
Metabolite Identification
Common NamePhosphatidylcholine O-34:2
DescriptionPhosphatidylcholine O-34:2, also known as Thimet or O,O-Diethyl S-ethylmercaptomethyl dithiophosphate, is classified as a member of the Dithiophosphate O-esters. Dithiophosphate O-esters are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). Phosphatidylcholine O-34:2 is a non-carcinogenic (not listed by IARC) potentially toxic compound
Structure
Thumb
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
PHoric 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
PHateGenerator
PHic acidGenerator
Thimet 10gMeSH
Thimet 10-gMeSH
Thimet 10 gMeSH
Chemical FormulaC7H17O2PS3
Average Molecular Weight260.377
Monoisotopic Molecular Weight260.01282837
IUPAC NameO,O-diethyl {[(ethylsulfanyl)methyl]sulfanyl}phosphonothioate
Traditional NameO,O-diethyl [(ethylsulfanyl)methyl]sulfanylphosphonothioate
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
DescriptionThis compound 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
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.037 g/lALOGPS
LogP3.71ALOGPS
Predicted Properties
PropertyValueSource
logP3.71ALOGPS
logP3.16ChemAxon
logS-3.8ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8690000000-389dad16a59caffc79a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bt9-4930000000-536940f69767dcfa3259View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-9410000000-edd61bd6bf01829ee071View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-9100000000-9231513319c344a8e4a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1890000000-2773b2f8dd4dd604b399View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06si-7950000000-9aac6c50700b539fd079View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00m0-2910000000-996ded89e76694fe1689View in MoNA
MSMass Spectrum (Electron Ionization)splash10-004i-9200000000-982f1838d1ab58fda966View in MoNA
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
FoodDB IDNot Available
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available