SM(d17:1/24:1(15Z)) (CHEM040423)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 20:36:46 UTC
Update Date2016-11-09 01:22:15 UTC
Accession NumberCHEM040423
Identification
Common NameSM(d17:1/24:1(15Z))
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC46H92N2O6P
Average Molecular Mass800.223 g/mol
Monoisotopic Mass799.669 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-{[hydroxy({[(2S,3R,4E)-3-hydroxy-2-{[(15E)-1-hydroxytetracos-15-en-1-ylidene]amino}heptadec-4-en-1-yl]oxy})phosphoryl]oxy}ethyl)trimethylazanium
Traditional Name(2-{[hydroxy([(2S,3R,4E)-3-hydroxy-2-{[(15E)-1-hydroxytetracos-15-en-1-ylidene]amino}heptadec-4-en-1-yl]oxy)phosphoryl]oxy}ethyl)trimethylazanium
SMILES[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(O)=N[C@@]([H])(COP(O)(=O)OCC[N+](C)(C)C)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCC
InChI IdentifierInChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h20-21,37,39,44-45,49H,6-19,22-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/p+1/b21-20+,39-37+/t44-,45+/m0/s1
InChI KeyPOQOEIGODOXWFL-KFHVDDLWSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentPhosphocholines
Alternative Parents
Substituents
  • Phosphocholine
  • Dialkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Tetraalkylammonium salt
  • Secondary alcohol
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Amine
  • Alcohol
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.0e-05 g/LALOGPS
logP6.24ALOGPS
logP11.42ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)2.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.58 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity248.91 m³·mol⁻¹ChemAxon
Polarizability102.85 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00m1-7000258900-7feea02ec3cf779680b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-3143159100-c10b607bea2d2350bda3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00y0-9135003100-9ed2445ff9703f393d04Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID134758757
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available