Showing metabocard for Phosphatidylcholine O-34:2 (BMDB0096241)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:03:31 UTC
Update Date2020-04-22 18:56:56 UTC
BMDB IDBMDB0096241
Secondary Accession Numbers
  • BMDB96241
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
Thumb
MOLSDFPDBSMILESInChI
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 NumberNot Available
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
BioavailabilityYesChemAxon
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 GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-9560000000-e1ae6dcd5627a1573a5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-5900000000-a2feb285263c94a0fdd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-39d4ad61034257710be6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0590000000-176c82bfdacfb604a119View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0910000000-53991a594f0917a1db89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2910000000-8f1600d8f0b4bb436a5fView in MoNA
MSMass Spectrum (Electron Ionization)splash10-004i-9200000000-982f1838d1ab58fda966View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0062577
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available