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Showing Compound Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] (FDB018149)

Record Information
Version1.0
Creation date2010-04-08 22:13:32 UTC
Update date2019-11-26 03:15:46 UTC
Primary IDFDB018149
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside]
DescriptionEthyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside].
CAS Number617-45-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility16 g/LALOGPS
logP-0.8ALOGPS
logP-1.6ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area204.83 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity116.14 m³·mol⁻¹ChemAxon
Polarizability52.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H40O13
IUPAC nameethyl 3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octanoate
InChI IdentifierInChI=1S/C22H40O13/c1-3-5-6-7-11(8-14(24)31-4-2)33-22-20(30)18(28)16(26)13(35-22)10-32-21-19(29)17(27)15(25)12(9-23)34-21/h11-13,15-23,25-30H,3-10H2,1-2H3
InChI KeyQAIPLYVRKVVKMO-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
Average Molecular Weight512.5452
Monoisotopic Molecular Weight512.246891366
Classification
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acid ester
  • Oxane
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kg-3401900000-cabc6ea1c86794f72c3aSpectrum
Predicted GC-MSEthyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside], 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ku-3313139000-516e98c0193810e02333Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01w1-1901420000-062de7dd0c517e770ba82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-2901000000-de834c97953b44a6a89a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01w0-5900000000-7fede9c9363ae65060d72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03y0-3912330000-85c2bf957a3a8a5124bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-3900100000-c93796d13452737ca4c12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-5900000000-19c53c7741ea42c41d0c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-7916780000-ec47c1a1ab2956cf13dd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-7912110000-25b5ccd1e0c39c34debe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4m-9410100000-324aa80e3bea416fd3502021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02t9-1001930000-7352d2039f5b724daa0d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08g3-9113840000-34bece0c317203d7259f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btd-9411100000-ec14ab44753da9208a872021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38738
CRC / DFC (Dictionary of Food Compounds) IDDCC28-Q:LGY07-B
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference