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Showing Compound (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside (FDB021067)

Record Information
Version1.0
Creation date2010-04-08 22:15:27 UTC
Update date2019-11-26 03:19:50 UTC
Primary IDFDB021067
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
Description(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-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. Thus, (3S,5R,6S,7E,9X)-7-megastigmene-3,6,9-triol 9-glucoside is considered to be a fatty acyl glycoside. Based on a literature review a small amount of articles have been published on (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside.
CAS Number109-04-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility5.02 g/LALOGPS
logP-0.17ALOGPS
logP-0.59ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity97.62 m³·mol⁻¹ChemAxon
Polarizability41.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H34O8
IUPAC name2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+
InChI KeyMRPDHXXPDCVBPQ-AATRIKPKSA-N
Isomeric SMILESCC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(O)CC1(C)C
Average Molecular Weight390.4685
Monoisotopic Molecular Weight390.225368064
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
  • Sesquiterpenoid
  • Megastigmane sesquiterpenoid
  • Cyclofarsesane sesquiterpenoid
  • Ionone derivative
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Cyclohexanol
  • Oxane
  • Monosaccharide
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0c00-9325000000-723c6e9a4aed6252d2b7Spectrum
Predicted GC-MS(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-1504019000-8845af041b67c31da7ccSpectrum
Predicted GC-MS(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside, TBDMS_3_18, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside, TBDMS_4_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside, TBDMS_4_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside, TBDMS_4_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside, "(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside,3TBDMS,#18" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08ml-0279000000-c227dfe71f85e96aa1732017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1391000000-6a45a2e69d89d8afee802017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-8591000000-8e06c6548e1322d1c10a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0279000000-32141bd057f5264e91012017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-1392000000-321568108fcf8a8115802017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-5390000000-fd65da561187949d07202017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01vo-0659000000-821f16bbae5cd2782c932021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-2983000000-debaefab592414c433972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9x-9221000000-ac9e26a5f24999f151e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0139000000-3e7b679831a2556632f82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9646000000-839553dff1e93befc38b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9250000000-ce8b9d0924b7f28a34592021-09-23View Spectrum
NMRNot Available
ChemSpider ID20576635
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16745401
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41176
CRC / DFC (Dictionary of Food Compounds) IDLFN23-T:NKJ38-M
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