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Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate)

July 21, 2017
Common Name

Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) Description

Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) is found in cocoa and cocoa products. Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) is isolated from cocoa butterGlycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) belongs to the family of Triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol moleclie through ester linkages. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB34386 (Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate))

Synonyms

Value Source 1,2-Distearoyl-3-oleoylglycerolHMDB 1-OleodistearinHMDB 1-Oleoyl-2,3-distearoylglycerolHMDB 9-Octadecenoic acid 2,3-bis[(1-oxooctadecyl)oxy]propyl esterHMDB a,b-DistearooleinHMDB

Chemical Formlia

C57H108O6 Average Molecliar Weight

889.4638 Monoisotopic Molecliar Weight

888.814591188 IUPAC Name

2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate Traditional Name

2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate CAS Registry Number

28880-75-3 SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C57H108O6/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/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25+

InChI Key

YFFIQXNTTVSKJC-AZPGRJICSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol moleclie through ester linkages. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Glycerolipids Direct Parent

Triacylglycerols Alternative Parents

  • Tricarboxylic acids and derivatives
  • Fatty acid esters
  • Carboxylic acid esters
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Triacyl-sn-glycerol
  • 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

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Extracellliar
  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point42.1 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility1.09e-05 mg/mLALOGPS logP10.73ALOGPS logP21.23ChemAxon logS-7.9ALOGPS pKa (Strongest Basic)-6.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area78.9 Å2ChemAxon Rotatable Bond Count55ChemAxon Refractivity270.01 m3·mol-1ChemAxon Polarizability120.7 Å3ChemAxon Number of Rings0ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Extracellliar
  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB012770 KNApSAcK ID

    Not Available Chemspider ID

    4705395 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB34386 Metagene Link

    HMDB34386 METLIN ID

    Not Available PubChem Compound

    5798023 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: 3-Deazaneplanocin A (hydrochloride)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 10964539

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