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Record Information
Version1.0
Creation Date2016-05-19 02:18:03 UTC
Update Date2016-11-09 01:09:49 UTC
Accession NumberCHEM006823
Identification
Common NameMONO- AND DIGLYCERIDES
ClassSmall Molecule
DescriptionIt is used as a food additive .
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Monoglycerides, acetylatedHMDB
Chemical FormulaC100H188O22
Average Molecular Mass1742.550 g/mol
Monoisotopic Mass1741.359 g/mol
CAS Registry Number67254-73-3
IUPAC Name2,3-bis(acetyloxy)propyl icosanoate; 2,3-bis(acetyloxy)propyl octadecanoate; 3-(acetyloxy)-2-hydroxypropyl icosanoate; 3-(acetyloxy)-2-hydroxypropyl octadecanoate
Traditional Name2,3-bis(acetyloxy)propyl icosanoate; 2,3-bis(acetyloxy)propyl octadecanoate; 3-(acetyloxy)-2-hydroxypropyl icosanoate; 3-(acetyloxy)-2-hydroxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O.CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O
InChI IdentifierInChI=1S/C27H50O6.C25H46O6.C25H48O5.C23H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-26(33-25(3)29)22-31-24(2)28;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)30-22-24(27)21-29-23(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-20-22(25)19-27-21(2)24/h26H,4-23H2,1-3H3;24H,4-21H2,1-3H3;24,27H,3-22H2,1-2H3;22,25H,3-20H2,1-2H3
InChI KeyRBWQSBMSOGTQAQ-UHFFFAOYSA-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
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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
logP7.74ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count96ChemAxon
Refractivity130.81 m³·mol⁻¹ChemAxon
Polarizability59.41 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-83a7fab694ff56ebafc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-83a7fab694ff56ebafc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000900-83a7fab694ff56ebafc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000000900-3a6ca58a6fc4ee235db0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000000900-3a6ca58a6fc4ee235db0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0000000900-3a6ca58a6fc4ee235db0View in MoNA
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 IDHMDB0032436
FooDB IDFDB009908
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMono- and diglycerides of fatty acids
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6850771
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available