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Showing Compound 5-Megastigmen-7-yne-3,9-diol 3-glucoside (FDB010819)

Record Information
Version1.0
Creation date2010-04-08 22:09:19 UTC
Update date2019-11-26 03:04:09 UTC
Primary IDFDB010819
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Megastigmen-7-yne-3,9-diol 3-glucoside
Description5-Megastigmen-7-yne-3,9-diol 3-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 5-Megastigmen-7-yne-3,9-diol 3-glucoside has been detected, but not quantified in, alcoholic beverages. This could make 5-megastigmen-7-yne-3,9-diol 3-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Megastigmen-7-yne-3,9-diol 3-glucoside.
CAS Number62512-27-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP-0.38ALOGPS
logP-0.17ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity95.15 m³·mol⁻¹ChemAxon
Polarizability40.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H30O7
IUPAC name2-{[4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C19H30O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,7-9H2,1-4H3
InChI KeyXIRQNNSWPUAAHR-UHFFFAOYSA-N
Isomeric SMILESCC(O)C#CC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O
Average Molecular Weight370.4373
Monoisotopic Molecular Weight370.199153314
Classification
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • Hexose monosaccharide
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • 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-MS5-Megastigmen-7-yne-3,9-diol 3-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pi9-6629000000-ce31a47e7cb8d1712967Spectrum
Predicted GC-MS5-Megastigmen-7-yne-3,9-diol 3-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-1251039000-ce748f7872b279d15935Spectrum
Predicted GC-MS5-Megastigmen-7-yne-3,9-diol 3-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0kfx-0938000000-bf536b7c9d8b551d19bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-1930000000-e6e5ea40ec877d7c04c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2900000000-b1792ab6a3052ca44a062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-1549000000-f13dc120e70272f498442016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1973000000-34ef00700e044bc1db362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-4940000000-238ee18b5db81597c9c32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0119000000-98d971062afd87f1ed712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0909-3926000000-4efbb5365da2fc6d36aa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-9622000000-512d37c3e6a06d4d59602021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0609000000-696e864c3cfd8abae9ce2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-45b94f0c04c5d7417ca72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xs-3920000000-a3c9776ed25c1e920ba42021-09-23View 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 IDHMDB32842
CRC / DFC (Dictionary of Food Compounds) IDKHN32-Y:FOV20-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