Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-octadecanoate (CHEM023283)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:56:55 UTC
Update Date2016-11-09 01:17:40 UTC
Accession NumberCHEM023283
Identification
Common NameGlycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-octadecanoate
ClassSmall Molecule
DescriptionGlycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-octadecanoate is found in fats and oils. Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-octadecanoate is a minor component of sunflower oil and other vegetable oil
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Glycerol 1,2-di-(9Z,12Z-octadecadienoic acid) 3-octadecanoic acidGenerator
1AaqHMDB
1HEgHMDB
1SIVHMDB
5-(Ala-ala) val-val-ome deriv.HMDB
a,b-DilinoleostearinHMDB
ALA-ala-phe-psi((S)-CHOH-CH2)-gly-val-val-omeHMDB
Ala-ala-phe.psi.[CH(OH)CH2]gly-val-val-OCH3HMDB
Ala-ala-phepsi(CH(OH)CH2)gly-val-val-OCH3HMDB
C-Terminal inhibitor 1HMDB
GLIHMDB
Glycerol 1-octadecanoate 2,3-di-(9Z,12Z-octadecadienoate)HMDB
Hydroxyethylene isostere analog(aa-II-VV-ome)HMDB
PSIHMDB
1-[(9E,12E)-Octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoic acidGenerator
Chemical FormulaC57H102O6
Average Molecular Mass883.416 g/mol
Monoisotopic Mass882.768 g/mol
CAS Registry Number2190-17-2
IUPAC Name1-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate
Traditional Name1-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC
InChI IdentifierInChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,54H,4-15,17,20,22-24,26,29,31-53H2,1-3H3/b19-16+,21-18+,28-25+,30-27+
InChI KeyPJHDLKOEJMDTBE-QEDARVKJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Octadecanoid
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility6.5e-06 g/LALOGPS
logP10.8ALOGPS
logP20.14ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity273.36 m³·mol⁻¹ChemAxon
Polarizability115.51 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, Positivesplash10-0udi-0000000009-bab45005b699dac59464Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-bab45005b699dac59464Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uea-0000099061-0db2661def9f5d6e820bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-e1fb01133d4439a07b23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-e1fb01133d4439a07b23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uea-0030099061-16a21c9efe6daeeb9e73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-dfe375dc27fc9d778fd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-dfe375dc27fc9d778fd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-dfe375dc27fc9d778fd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0092032040-1335dfa56f3988778c9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0095011000-b430105975f89adceec0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-1097012000-4f31711962a4ce80c628Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-6040001390-d49ccf826ec57dac5a18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0api-5390020640-818ac5ec4f21323acb56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fkd-0411004920-e5df6ab6d537972f65c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-b856168ca2272824458bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-b856168ca2272824458bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-0090004040-c81bad375376247c31bbSpectrum
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 IDHMDB0029554
FooDB IDFDB000705
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013069
ChEBI IDNot Available
PubChem Compound ID15607885
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50.
2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
7. The lipid handbook with CD-ROM
8. Triglycerides and Cholesterol Research