CerP(d18:1/24:1(15Z)) (CHEM039919)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 19:20:20 UTC
Update Date2016-11-09 01:22:09 UTC
Accession NumberCHEM039919
Identification
Common NameCerP(d18:1/24:1(15Z))
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(15E)-N-[(2S,3R,4E)-3-Hydroxy-1-(phosphonooxy)octadec-4-en-2-yl]tetracos-15-enimidateGenerator
Chemical FormulaC42H82NO6P
Average Molecular Mass728.093 g/mol
Monoisotopic Mass727.588 g/mol
CAS Registry NumberNot Available
IUPAC Name(15E)-N-[(2S,3R,4E)-3-hydroxy-1-(phosphonooxy)octadec-4-en-2-yl]tetracos-15-enimidic acid
Traditional Name(15E)-N-[(2S,3R,4E)-3-hydroxy-1-(phosphonooxy)octadec-4-en-2-yl]tetracos-15-enimidic acid
SMILES[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(O)=N[C@@]([H])(COP(O)(O)=O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC
InChI IdentifierInChI=1S/C42H82NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44H,3-16,19-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/b18-17+,37-35+/t40-,41+/m0/s1
InChI KeyRURFWJXZZZCIOZ-IIJDMBFPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassPhosphosphingolipids
Direct ParentPhosphosphingolipids
Alternative Parents
Substituents
  • Sphingoid-1-phosphate or derivatives
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • 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 Solubility7.5e-05 g/LALOGPS
logP9.67ALOGPS
logP13.46ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)1.27ChemAxon
pKa (Strongest Basic)2.94ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area119.58 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity215.09 m³·mol⁻¹ChemAxon
Polarizability93.28 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, Positivesplash10-03e9-0013009400-7cd8b4cb9c19951b3402Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0045009000-9784934d51b8bd5de5ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01x0-0296026000-5f0208ffc0ab2eb57e19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9001000800-1dac0b483d98df69ae78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-1dc79016ab4086c8e8d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a8608bfd13df42725133Spectrum
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 ID134765259
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available