Record Information
Version1.0
Creation date2011-09-21 01:31:46 UTC
Update date2015-07-21 06:59:16 UTC
Primary IDFDB027906
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-alpha-1-6-galactosyl-beta-1)-glycerol
Description1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-alpha-1-6-galactosyl-beta-1)-glycerol belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-alpha-1-6-galactosyl-beta-1)-glycerol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0033 g/LALOGPS
logP6.06ALOGPS
logP8.07ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area231.13 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity257.63 m³·mol⁻¹ChemAxon
Polarizability105.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC51H84O15
IUPAC name(2S)-1-(octadeca-9,12,15-trienoyloxy)-3-{[(2R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate
InChI IdentifierInChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/t39-,40-,41-,44+,45+,46?,47?,48?,49?,50-,51-/m1/s1
InChI KeyKDYAPQVYJXUQNY-YVPLAEGQSA-N
Isomeric SMILES[H][C@@](COC(=O)CCCCCCCC=CCC=CCC=CCC)(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)C(O)C2O)[C@]([H])(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC
Average Molecular Weight937.2037
Monoisotopic Molecular Weight936.581022018
Classification
Description Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassGlycosylglycerols
Direct ParentGlycosyldiacylglycerols
Alternative Parents
Substituents
  • Glycosyldiacylglycerol
  • Octadecanoid
  • Fatty acyl glycoside of mono- or disaccharide
  • Fatty acyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53480666
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11127
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference