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Showing Compound Goyaglycoside g (FDB017687)

Record Information
Version1.0
Creation date2010-04-08 22:13:14 UTC
Update date2019-11-26 03:15:03 UTC
Primary IDFDB017687
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGoyaglycoside g
DescriptionGoyaglycoside g belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review a significant number of articles have been published on Goyaglycoside g.
CAS Number333333-14-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
logP2.86ALOGPS
logP2.22ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area217.22 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity207.2 m³·mol⁻¹ChemAxon
Polarizability89.92 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC43H70O14
IUPAC name2-(hydroxymethyl)-6-{[(3E)-6-(19-methoxy-5,9,17,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-8-yl)-2-methylhept-3-en-2-yl]oxy}oxane-3,4,5-triol
InChI IdentifierInChI=1S/C43H70O14/c1-22(10-9-15-38(2,3)56-36-34(51)32(49)30(47)25(21-45)54-36)23-13-16-41(7)26-14-17-43-27(42(26,37(52-8)57-43)19-18-40(23,41)6)11-12-28(39(43,4)5)55-35-33(50)31(48)29(46)24(20-44)53-35/h9,14-15,17,22-37,44-51H,10-13,16,18-21H2,1-8H3/b15-9+
InChI KeyNKVQKVICRWILPJ-OQLLNIDSSA-N
Isomeric SMILESCOC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)OC6OC(CO)C(O)C(O)C6O)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C
Average Molecular Weight811.0075
Monoisotopic Molecular Weight810.476556948
Classification
Description Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentCucurbitacin glycosides
Alternative Parents
Substituents
  • Cucurbitacin glycoside skeleton
  • Cucurbitacin skeleton
  • Triterpenoid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Monosaccharide
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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-MSGoyaglycoside g, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGoyaglycoside g, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGoyaglycoside g, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGoyaglycoside g, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGoyaglycoside g, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGoyaglycoside g, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGoyaglycoside g, TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGoyaglycoside g, TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0000209210-1333993f9dcdfe7021522016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-0100906000-f1910d08574a1c0d626f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1100903100-e426e8addc501c98c4e32016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-054k-0200039450-082557b34a66a0b1f80e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0200329200-be8a7e9295eed6bf31082016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005j-4300986000-7fcbafe774291807c2912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-0921053040-0d315adc2bc4251391382021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0r00-1900413010-b7e220dee640233555e42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ow-8805378930-62f968efb49c596e2b5c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000001590-d761d531749fc9852ed32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-3300001910-57c547c28402df3672bf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052s-9200085610-253538ace039b877d6542021-09-24View 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 IDHMDB38350
CRC / DFC (Dictionary of Food Compounds) IDCPR69-C:KYX67-Z
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