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Showing Compound (3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside] (FDB017662)

Record Information
Version1.0
Creation date2010-04-08 22:13:13 UTC
Update date2019-11-26 03:15:01 UTC
Primary IDFDB017662
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside]
Description(3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(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. Thus, (3b,9R)-5-megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside] is considered to be a fatty acyl glycoside. Based on a literature review a small amount of articles have been published on (3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside].
CAS Number347852-04-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.83 g/LALOGPS
logP-0.41ALOGPS
logP-1.2ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)11.71ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area178.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity122.61 m³·mol⁻¹ChemAxon
Polarizability54.05 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC24H42O11
IUPAC name2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol
InChI IdentifierInChI=1S/C24H42O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h13-14,16-22,25-31H,5-11H2,1-4H3
InChI KeyKXAHRTBPIZOXEC-UHFFFAOYSA-N
Isomeric SMILESCC(CCC1=C(C)CC(O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
Average Molecular Weight506.5837
Monoisotopic Molecular Weight506.272712186
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
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009i-3221900000-1d9cfa4ea4093511f9a1Spectrum
Predicted GC-MS(3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside], 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0019-3441209000-d81bae48f2c72f3b5fcbSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06rb-0952820000-4a41df363c2f27bbcaec2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-0931000000-29ebccf67ee5dcc6bd932016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-1930000000-8e662cc81eab59da2bf22016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0962740000-6b64f9d96867ba01a8042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-0951200000-bc922fbe5e67bb9fb7d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dm-3950000000-15b5aa03e42f227d8d272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06xt-0921630000-14ab27fa435dd831b0682021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052s-0911400000-d1523f2e14f5ff058e752021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-2941100000-3b3dc19b10cc252b697f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0260190000-d39ceb694c00022c90bf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9825620000-ad18557cc4af27363dbe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-7921000000-54fb9a4f0fe8a411bef02021-09-22View Spectrum
NMRNot Available
ChemSpider ID20479204
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID20979920
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38327
CRC / DFC (Dictionary of Food Compounds) IDMTV18-O:KYS27-O
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