LysoPC(10:0) (CHEM035566)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:53:23 UTC
Update Date2016-11-09 01:21:20 UTC
Accession NumberCHEM035566
Identification
Common NameLysoPC(10:0)
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Capryl-2-lysophosphatidylcholineHMDB
1-Capryl-L-alpha-phosphorylcholineHMDB
1-Decanoyl-sn-glycero-3-phosphocholineHMDB
1-Decanoyl-sn-glycerol-3-phosphorylcholineHMDB
1-DecanoyllysolecithinHMDB
Decanoyl lysolecithinHMDB
LPC(10:0/0:0)HMDB
LyPC(10:0)HMDB
LyPC(10:0/0:0)HMDB
Lysophosphatidylcholine(10:0)HMDB
Lysophosphatidylcholine(10:0/0:0)HMDB
LysoPIC(10:0/0:0)HMDB
1-Animal fats-glycero-3-phosphocholineHMDB
LPC(10:0)HMDB
1-Decanoic acid-glycero-3-phosphocholineHMDB
LysoPC(10:0)HMDB
LysoPC(10:0/0:0)Lipid Annotator, HMDB
1-DecanoylglycerophosphocholineHMDB
Chemical FormulaC18H39NO7P
Average Molecular Mass412.479 g/mol
Monoisotopic Mass412.246 g/mol
CAS Registry Number22248-63-1
IUPAC Name[(2R)-3-(decanoyloxy)-2-hydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
Traditional Name1-decanoyllysolecithin
SMILES[H][C@@](O)(COC(=O)CCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C
InChI IdentifierInChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/p+1/t17-/m1/s1
InChI KeySECPDKKEUKDCPG-QGZVFWFLSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct Parent1-acyl-sn-glycero-3-phosphocholines
Alternative Parents
Substituents
  • 1-acyl-sn-glycero-3-phosphocholine
  • Phosphocholine
  • Fatty acid ester
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • 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 Solubility0.0032 g/LALOGPS
logP-0.69ALOGPS
logP-1.5ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.29 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity115.79 m³·mol⁻¹ChemAxon
Polarizability45.53 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-1901000000-6ee90c0e03e31951c3c6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-000b-9822100000-046702be899a541da73dSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0f8i-2900100000-df21f3ae5cf3289a7a27Spectrum
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 IDHMDB0003752
FooDB IDFDB023221
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4473396
ChEBI IDNot Available
PubChem Compound ID5313971
Kegg Compound IDNot Available
YMDB IDYMDB16163
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available