1-18:1-2-16:3-monogalactosyldiacylglycerol (CHEM041806)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:42:25 UTC
Update Date2016-11-09 01:22:32 UTC
Accession NumberCHEM041806
Identification
Common Name1-18:1-2-16:3-monogalactosyldiacylglycerol
ClassSmall Molecule
Description1-18:1-2-16:3-monogalactosyldiacylglycerol is a member of the class of compounds known as glycosyldiacylglycerols. Glycosyldiacylglycerols are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1-18:1-2-16:3-monogalactosyldiacylglycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-18:1-2-16:3-monogalactosyldiacylglycerol can be found in a number of food items such as coriander, naranjilla, watermelon, and nopal, which makes 1-18:1-2-16:3-monogalactosyldiacylglycerol a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC43H74O10
Average Molecular Mass751.055 g/mol
Monoisotopic Mass750.528 g/mol
CAS Registry NumberNot Available
IUPAC Name2-(hexadeca-7,10,13-trienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate
Traditional Name2-(hexadeca-7,10,13-trienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC
InChI IdentifierInChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,22,36-37,40-44,47-49H,3-5,7,9-11,13,15-16,20-21,23-35H2,1-2H3
InChI KeyULEDCQDCQAHGFD-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Monosaccharide
  • Oxane
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
  • monogalactosyldiacylglycerol-34:4 (CPD-8079 )
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 Solubility0.00076 g/LALOGPS
logP7.52ALOGPS
logP9.67ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area151.98 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity213.78 m³·mol⁻¹ChemAxon
Polarizability91.44 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-0fsi-0090330500-a431d1be201fe08f39dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0193130100-85eff6980add3f027f51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00li-0291111100-a013c4c97d594ebd5431Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01pk-0190110200-d3228e0d5769123c3b9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-1290100000-308ceaca0a4e34e9f6c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001j-4190000000-b5625aea0e2d41b7d8e4Spectrum
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 IDNot Available
FooDB IDFDB030209
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID25202296
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available