Np mrd loader

Record Information
Version2.0
Created at2022-09-09 18:02:25 UTC
Updated at2022-09-09 18:02:25 UTC
NP-MRD IDNP0288366
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-(octadeca-9,12-dienoyloxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12,15-trienoate
Description1-{[6-({[3,5-Dihydroxy-6-(hydroxymethyl)-4-(octadeca-9,12-dienoyloxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12,15-trienoate belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-(octadeca-9,12-dienoyloxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12,15-trienoate is found in Lycium barbarum. 1-{[6-({[3,5-Dihydroxy-6-(hydroxymethyl)-4-(octadeca-9,12-dienoyloxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12,15-trienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-(octadeca-9,12-dienoyloxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12,15-trienoic acidGenerator
Chemical FormulaC67H116O16
Average Mass1177.6490 Da
Monoisotopic Mass1176.82634 Da
IUPAC Name1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-(octadeca-9,12-dienoyloxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12,15-trienoate
Traditional Name1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-(octadeca-9,12-dienoyloxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(OC(=O)CCCCCCCC=CCC=CCCCCC)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C67H116O16/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-58(70)80-54(51-77-57(69)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)52-78-66-63(75)62(74)60(72)56(82-66)53-79-67-64(76)65(61(73)55(50-68)81-67)83-59(71)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,54-56,60-68,72-76H,4-6,8-9,11-15,18,21-24,29-53H2,1-3H3
InChI KeyJEVGMQRQCIITLN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lycium barbarumLOTUS Database
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
  • Saccharolipid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Octadecanoid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.19ALOGPS
logP15.35ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)11.93ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area237.2 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity330.1 m³·mol⁻¹ChemAxon
Polarizability142.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]