Ginsenoyne M (CHEM029423)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:09:47 UTC
Update Date2016-11-09 01:18:52 UTC
Accession NumberCHEM029423
Identification
Common NameGinsenoyne M
ClassSmall Molecule
DescriptionGinsenoyne M is found in tea. Ginsenoyne M is a constituent of the roots of Panax ginseng (ginseng)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC32H46O2
Average Molecular Mass462.706 g/mol
Monoisotopic Mass462.350 g/mol
CAS Registry NumberNot Available
IUPAC Name(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁷]pentadeca-7,13-diene
Traditional Name(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁷]pentadeca-7,13-diene
SMILESCCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C3\CC(C)(C)C3CCC2(C)O1
InChI IdentifierInChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,28-30H,6-9,12,15-19,21-23H2,1-5H3/b27-24-
InChI KeyUZINSQVBXBQDEQ-PNHLSOANSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP8.3ALOGPS
logP8.38ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)18.63ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity145 m³·mol⁻¹ChemAxon
Polarizability60.21 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-6223900000-775413d0e4d999312280Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1122900000-8b47e579c79ccd40737aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001a-7696200000-0daf22cea87a965c796bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ka6-9580000000-3defae1867d0ef1f1d6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0111900000-53050895c8a956baa726Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-0983700000-b3c96114a14cbd22389aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8953300000-b9c2f997e816eb47c2eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-a09d75024f62f6c4e97aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0103900000-0fe9b6caf72bd004e31bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-0009200000-809553bd4cd96ed37775Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0001900000-0b293e24536b61cf0907Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1014900000-8d50426d8925d277b51cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-7019100000-9285b5490bfa7567bf68Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0035522
FooDB IDFDB014214
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013945
ChEBI ID192906
PubChem Compound ID101084302
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.