CE(22:0) (CHEM036208)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:19:02 UTC
Update Date2016-11-09 01:21:27 UTC
Accession NumberCHEM036208
Identification
Common NameCE(22:0)
ClassSmall Molecule
DescriptionA phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are myristoyl and stearoyl respectively.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Tetradecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholineChEBI
GPCho(14:0/18:0)ChEBI
Phosphatidylcholine(14:0/18:0)ChEBI
1-Myristoyl-2-stearoylphosphatidylcholineHMDB
1m-2S-PCHMDB
GPCho(32:0)HMDB
LecithinHMDB
Phosphatidylcholine(32:0)HMDB
PC(32:0)HMDB
1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholineHMDB
1-behenoyl-cholesterolLipid Annotator, HMDB
cholesteryl 1-behenoic acidLipid Annotator, HMDB
cholesteryl 1-docosanoateLipid Annotator, HMDB
CE(22:0/0:0)Lipid Annotator, HMDB
CE(22:0)Lipid Annotator
cholesterol 1-behenoateLipid Annotator, HMDB
cholesteryl 1-behenoateLipid Annotator, HMDB
cholesterol 1-docosanoateLipid Annotator, HMDB
cholesterol 1-docosanoic acidLipid Annotator, HMDB
22:0 cholesterol esterLipid Annotator, HMDB
Cholesterol Ester(22:0/0:0)Lipid Annotator, HMDB
cholesterol 1-behenoic acidLipid Annotator, HMDB
Cholesterol Ester(22:0)Lipid Annotator, HMDB
1-docosanoyl-cholesterolLipid Annotator, HMDB
cholesteryl 1-docosanoic acidLipid Annotator, HMDB
3beta-Hydroxy-5-cholestene 3-docosanoateHMDB
3beta-Hydroxy-5-cholestene 3-docosanoic acidHMDB
5-Cholesten-3beta-ol 3-docosanoateHMDB
5-Cholesten-3beta-ol 3-docosanoic acidHMDB
Cholest-5-en-3beta-yl docosanoateHMDB
Cholest-5-en-3beta-yl docosanoic acidHMDB
Cholesteryl behenateHMDB
Cholesteryl behenic acidHMDB
Cholesteryl docosanoateHMDB
Cholesteryl docosanoic acidHMDB
(2R,5S,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl docosanoic acidGenerator
Chemical FormulaC49H88O2
Average Molecular Mass709.222 g/mol
Monoisotopic Mass708.678 g/mol
CAS Registry Number61510-09-6
IUPAC Name(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl docosanoate
Traditional Name(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C
InChI IdentifierInChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1
InChI KeyWBOQXYUYHINMOC-KNEWWSHNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Phosphocholine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic salt
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility7.9e-06 g/LALOGPS
logP11.1ALOGPS
logP16.7ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity221.81 m³·mol⁻¹ChemAxon
Polarizability97.66 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1119013600-3de9f7e0df826b54076eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05tr-3119001000-c99da620cee5f3ff3c9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-5249023000-5b8d101b5f857ab4c450Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0006000900-50e66897dacec474cfb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000200-50858555487a7f16569bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ku-2009000000-1472ad30654906ebca93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0002000900-8a3c7ec295d70685af64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0005000900-c842e414db87ccf46e0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bti-3208509300-3c98e8b8cc97ea8e379fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-4029002400-8ecc335a3e9d8d3083b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9013001000-bf9ad76b4f4c29127e9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9210000000-c0642034f8fe92bea56aSpectrum
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 IDHMDB0007871
FooDB IDFDB025063
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 ID86090
PubChem Compound ID131150
Kegg Compound IDNot Available
YMDB IDYMDB01812
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)