1,2,3-Propanetriol, homopolymer, dodecanoate (CHEM014903)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:38:23 UTC
Update Date2016-11-09 01:15:06 UTC
Accession NumberCHEM014903
Identification
Common Name1,2,3-Propanetriol, homopolymer, dodecanoate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
12:0 cholesterol esterLipid Annotator, HMDB
1-dodecanoyl-cholesterolLipid Annotator, HMDB
cholesteryl 1-dodecanoateLipid Annotator, HMDB
Cholesterol Ester(12:0)Lipid Annotator, HMDB
CE(12:0)Lipid Annotator
CE(12:0/0:0)Lipid Annotator, HMDB
cholesterol 1-dodecanoic acidLipid Annotator, HMDB
Cholesterol Ester(12:0/0:0)Lipid Annotator, HMDB
cholesterol 1-dodecanoateLipid Annotator, HMDB
cholesteryl 1-dodecanoic acidLipid Annotator, HMDB
(3beta)-Cholest-5-en-3-ol dodecanoateHMDB
(3beta)-Cholest-5-en-3-ol dodecanoic acidHMDB
Cholest-5-en-3-beta-yl laurateHMDB
Cholest-5-en-3-yl laurateHMDB
Cholest-5-en-3b-ol dodecanoateHMDB
Cholest-5-en-3b-ol dodecanoic acidHMDB
Cholest-5-en-3beta-ol dodecanoateHMDB
Cholest-5-en-3beta-ol dodecanoic acidHMDB
Cholest-5-en-3beta-yl dodecanoateHMDB
Cholest-5-en-3beta-yl dodecanoic acidHMDB
Cholesterol laurateHMDB
Cholesteryl dodecanoateHMDB
Cholesteryl dodecanoic acidHMDB
Cholesteryl laurateHMDB
Cholesteryl lauric acidHMDB
DodecanoateHMDB
Dodecanoic acidHMDB
Dodecanoic acid cholesteryl esterHMDB
Chemical FormulaC39H68O2
Average Molecular Mass568.956 g/mol
Monoisotopic Mass568.522 g/mol
CAS Registry Number74504-64-6
IUPAC Name(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl dodecanoate
Traditional Name(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl dodecanoate
SMILES[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCC)[C@H](C)CCCC(C)C
InChI IdentifierInChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1
InChI KeyRMLFYKFCGMSLTB-ZBDFTZOCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid esters
Direct ParentCholesteryl esters
Alternative Parents
Substituents
  • Cholesteryl ester
  • Cholesterol
  • Cholestane-skeleton
  • Delta-5-steroid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Solubility7.3e-06 g/LALOGPS
logP9.93ALOGPS
logP12.26ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity175.8 m³·mol⁻¹ChemAxon
Polarizability76.65 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pdr-5609470000-6b60469492de6fcfcb73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1604190000-6706072027e7de784787Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apr-5809220000-e29ff21098d1115f6bddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-6509100000-2af4552a7f5c424a8cd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0204090000-59a71753bafb5dd77950Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0409130000-0276872bfeca99f8bee5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015l-2209000000-d9773980e2464716378fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000090000-6b3ff25055c5f35452d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-1901060000-cd48e20184f7182b334cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-1900010000-847c75ab2ee5f4fbb09bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6114090000-3f242879e2b48e461f02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9210110000-b21df826281dc25f7274Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200100000-1cb56240b10f124a25c7Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0002262
FooDB IDFDB022932
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID92314
ChEBI IDNot Available
PubChem Compound ID102182
Kegg Compound IDC02530
YMDB IDYMDB16149
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Mensink RP, Zock PL, Kester AD, Katan MB: Effects of dietary fatty acids and carbohydrates on the ratio of serum total to HDL cholesterol and on serum lipids and apolipoproteins: a meta-analysis of 60 controlled trials. Am J Clin Nutr. 2003 May;77(5):1146-55.
2. Temme EH, Mensink RP, Hornstra G: Comparison of the effects of diets enriched in lauric, palmitic, or oleic acids on serum lipids and lipoproteins in healthy women and men. Am J Clin Nutr. 1996 Jun;63(6):897-903.
3. Lagrost L, Mensink RP, Guyard-Dangremont V, Temme EH, Desrumaux C, Athias A, Hornstra G, Gambert P: Variations in serum cholesteryl ester transfer and phospholipid transfer activities in healthy women and men consuming diets enriched in lauric, palmitic or oleic acids. Atherosclerosis. 1999 Feb;142(2):395-402.