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Showing Compound (2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside (FDB011230)

Record Information
Version1.0
Creation date2010-04-08 22:09:32 UTC
Update date2025-11-18 23:25:29 UTC
Primary IDFDB011230
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside
Description(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-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 (2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside.
CAS Number219814-32-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucosidemanual
(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-O-b-D-glucopyranosidemanual
(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-O-b-D-glucosidemanual
Predicted Properties
PropertyValueSource
Water Solubility24 g/LALOGPS
logP-1.8ALOGPS
logP-2.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area160.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity86.23 m³·mol⁻¹ChemAxon
Polarizability37.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H30O9
IUPAC name2-(hydroxymethyl)-6-[(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxy]oxane-3,4,5-triol
InChI IdentifierInChI=1S/C16H30O9/c1-8(4-5-11(19)16(2,3)23)9(6-17)24-15-14(22)13(21)12(20)10(7-18)25-15/h9-15,17-23H,1,4-7H2,2-3H3
InChI KeyYTJFEBUQZTULAC-UHFFFAOYSA-N
Isomeric SMILESCC(C)(O)C(O)CCC(=C)C(CO)OC1OC(CO)C(O)C(O)C1O
Average Molecular Weight366.404
Monoisotopic Molecular Weight366.188982558
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
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty alcohol
  • Monosaccharide
  • Oxane
  • Tertiary alcohol
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 52.45%; H 8.25%; O 39.30%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -51.4 (c, 0.3 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0btj-9417000000-3c927d79f6165703b1c9Spectrum
Predicted GC-MS(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f83-4930138000-ecf85515974cbb2ba901Spectrum
Predicted GC-MS(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside, TBDMS_4_24, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside, TBDMS_4_27, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside, "(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside,4TBDMS,#24" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05n1-0749000000-d7e21e43349522baeddb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1921000000-5f7147c2dceb48600ce82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-2910000000-ee28503b57c6527225c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gb9-1449000000-a6eaf2fb7096e82a82732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uds-1964000000-33c40224eb695865b8be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7c-7930000000-e82a6d2d43f0186a5b172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0109000000-ff14b1a012401840cb8f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-6749000000-d83668e45fb735815c6f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abl-9710000000-3344490c7191aab36bf62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015i-0809000000-52b83987743d6222211a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-4902000000-3e2156effc175418bb512021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03y0-8920000000-b61f57414f10c7a925972021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID85242164
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33216
CRC / DFC (Dictionary of Food Compounds) IDGHJ56-W:GHO08-I
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
FoodReference
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