Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:30 UTC
Update Date2022-03-07 02:52:21 UTC
HMDB IDHMDB0029913
Secondary Accession Numbers
  • HMDB29913
Metabolite Identification
Common NameGynocardin
DescriptionGynocardin belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Gynocardin has been detected, but not quantified in, fruits and rowals (Pangium edule). This could make gynocardin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gynocardin.
Structure
Data?1563861910
Synonyms
ValueSource
1-(b-D-Glucopyranosyloxy)-4,5-dihydroxy-2-cyclopentene-1-carbonitrile, 8ciHMDB
KCS-5CAHMDB
Chemical FormulaC12H17NO8
Average Molecular Weight303.2653
Monoisotopic Molecular Weight303.095416525
IUPAC Name4,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-ene-1-carbonitrile
Traditional Name4,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-ene-1-carbonitrile
CAS Registry Number14332-17-3
SMILES
OCC1OC(OC2(C=CC(O)C2O)C#N)C(O)C(O)C1O
InChI Identifier
InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2
InChI KeyHASDUOHKNMHNJA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentCyanogenic glycosides
Alternative Parents
Substituents
  • Cyanogenic glycoside
  • Hexose monosaccharide
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Nitrile
  • Carbonitrile
  • Acetal
  • Primary alcohol
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point165 - 166 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility88.3 g/LALOGPS
logP-1.7ALOGPS
logP-3.4ChemAxon
logS-0.54ALOGPS
pKa (Strongest Acidic)11.95ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area163.63 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity65.72 m³·mol⁻¹ChemAxon
Polarizability28.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+172.11931661259
DarkChem[M-H]-168.24431661259
DeepCCS[M+H]+162.99830932474
DeepCCS[M-H]-160.6430932474
DeepCCS[M-2H]-193.52630932474
DeepCCS[M+Na]+169.09230932474
AllCCS[M+H]+169.132859911
AllCCS[M+H-H2O]+165.832859911
AllCCS[M+NH4]+172.132859911
AllCCS[M+Na]+172.932859911
AllCCS[M-H]-165.632859911
AllCCS[M+Na-2H]-165.232859911
AllCCS[M+HCOO]-164.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GynocardinOCC1OC(OC2(C=CC(O)C2O)C#N)C(O)C(O)C1O2791.0Standard polar33892256
GynocardinOCC1OC(OC2(C=CC(O)C2O)C#N)C(O)C(O)C1O2707.7Standard non polar33892256
GynocardinOCC1OC(OC2(C=CC(O)C2O)C#N)C(O)C(O)C1O2659.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Gynocardin,1TMS,isomer #1C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O)C1O2660.1Semi standard non polar33892256
Gynocardin,1TMS,isomer #2C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O)C1O2663.7Semi standard non polar33892256
Gynocardin,1TMS,isomer #3C[Si](C)(C)OC1C(O)C=CC1(C#N)OC1OC(CO)C(O)C(O)C1O2674.3Semi standard non polar33892256
Gynocardin,1TMS,isomer #4C[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O)OC(CO)C(O)C1O2643.4Semi standard non polar33892256
Gynocardin,1TMS,isomer #5C[Si](C)(C)OC1C(O)C(CO)OC(OC2(C#N)C=CC(O)C2O)C1O2627.2Semi standard non polar33892256
Gynocardin,1TMS,isomer #6C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O)C1O2641.7Semi standard non polar33892256
Gynocardin,2TMS,isomer #1C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O)C(O)C1O2676.7Semi standard non polar33892256
Gynocardin,2TMS,isomer #10C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C1O2681.8Semi standard non polar33892256
Gynocardin,2TMS,isomer #11C[Si](C)(C)OC1C(O)C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C1O2677.0Semi standard non polar33892256
Gynocardin,2TMS,isomer #12C[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O2689.1Semi standard non polar33892256
Gynocardin,2TMS,isomer #13C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C1O2640.0Semi standard non polar33892256
Gynocardin,2TMS,isomer #14C[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C2643.4Semi standard non polar33892256
Gynocardin,2TMS,isomer #15C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O)C1O[Si](C)(C)C2642.4Semi standard non polar33892256
Gynocardin,2TMS,isomer #2C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C(O)C1O2689.9Semi standard non polar33892256
Gynocardin,2TMS,isomer #3C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C(O)C1O2666.9Semi standard non polar33892256
Gynocardin,2TMS,isomer #4C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O[Si](C)(C)C)C1O2658.3Semi standard non polar33892256
Gynocardin,2TMS,isomer #5C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O)C1O[Si](C)(C)C2673.0Semi standard non polar33892256
Gynocardin,2TMS,isomer #6C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1O2672.2Semi standard non polar33892256
Gynocardin,2TMS,isomer #7C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1O2665.9Semi standard non polar33892256
Gynocardin,2TMS,isomer #8C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1O2679.2Semi standard non polar33892256
Gynocardin,2TMS,isomer #9C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C2683.4Semi standard non polar33892256
Gynocardin,3TMS,isomer #1C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O2660.6Semi standard non polar33892256
Gynocardin,3TMS,isomer #10C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2640.8Semi standard non polar33892256
Gynocardin,3TMS,isomer #11C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O2648.2Semi standard non polar33892256
Gynocardin,3TMS,isomer #12C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O2658.5Semi standard non polar33892256
Gynocardin,3TMS,isomer #13C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1O[Si](C)(C)C2667.9Semi standard non polar33892256
Gynocardin,3TMS,isomer #14C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O2651.7Semi standard non polar33892256
Gynocardin,3TMS,isomer #15C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C2656.5Semi standard non polar33892256
Gynocardin,3TMS,isomer #16C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C2675.3Semi standard non polar33892256
Gynocardin,3TMS,isomer #17C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2666.1Semi standard non polar33892256
Gynocardin,3TMS,isomer #18C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2655.4Semi standard non polar33892256
Gynocardin,3TMS,isomer #19C[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C2655.2Semi standard non polar33892256
Gynocardin,3TMS,isomer #2C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O2651.4Semi standard non polar33892256
Gynocardin,3TMS,isomer #20C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2644.8Semi standard non polar33892256
Gynocardin,3TMS,isomer #3C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O2639.3Semi standard non polar33892256
Gynocardin,3TMS,isomer #4C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C2654.9Semi standard non polar33892256
Gynocardin,3TMS,isomer #5C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O2661.0Semi standard non polar33892256
Gynocardin,3TMS,isomer #6C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O2641.7Semi standard non polar33892256
Gynocardin,3TMS,isomer #7C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C2663.5Semi standard non polar33892256
Gynocardin,3TMS,isomer #8C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2636.1Semi standard non polar33892256
Gynocardin,3TMS,isomer #9C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2642.3Semi standard non polar33892256
Gynocardin,4TMS,isomer #1C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O2608.3Semi standard non polar33892256
Gynocardin,4TMS,isomer #10C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2594.4Semi standard non polar33892256
Gynocardin,4TMS,isomer #11C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O2610.3Semi standard non polar33892256
Gynocardin,4TMS,isomer #12C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C2616.0Semi standard non polar33892256
Gynocardin,4TMS,isomer #13C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C2636.1Semi standard non polar33892256
Gynocardin,4TMS,isomer #14C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C2611.1Semi standard non polar33892256
Gynocardin,4TMS,isomer #15C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2624.8Semi standard non polar33892256
Gynocardin,4TMS,isomer #2C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O2589.9Semi standard non polar33892256
Gynocardin,4TMS,isomer #3C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C2602.0Semi standard non polar33892256
Gynocardin,4TMS,isomer #4C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2582.8Semi standard non polar33892256
Gynocardin,4TMS,isomer #5C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2588.1Semi standard non polar33892256
Gynocardin,4TMS,isomer #6C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2587.5Semi standard non polar33892256
Gynocardin,4TMS,isomer #7C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2591.6Semi standard non polar33892256
Gynocardin,4TMS,isomer #8C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2601.5Semi standard non polar33892256
Gynocardin,4TMS,isomer #9C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2604.0Semi standard non polar33892256
Gynocardin,5TMS,isomer #1C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2489.0Semi standard non polar33892256
Gynocardin,5TMS,isomer #2C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2499.1Semi standard non polar33892256
Gynocardin,5TMS,isomer #3C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2495.7Semi standard non polar33892256
Gynocardin,5TMS,isomer #4C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2491.0Semi standard non polar33892256
Gynocardin,5TMS,isomer #5C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2523.8Semi standard non polar33892256
Gynocardin,5TMS,isomer #6C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C2508.4Semi standard non polar33892256
Gynocardin,6TMS,isomer #1C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2436.2Semi standard non polar33892256
Gynocardin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O)C1O2880.2Semi standard non polar33892256
Gynocardin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O)C1O2909.7Semi standard non polar33892256
Gynocardin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C=CC1(C#N)OC1OC(CO)C(O)C(O)C1O2909.2Semi standard non polar33892256
Gynocardin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O)OC(CO)C(O)C1O2885.0Semi standard non polar33892256
Gynocardin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2(C#N)C=CC(O)C2O)C1O2881.6Semi standard non polar33892256
Gynocardin,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O)C1O2884.1Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O3131.6Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3139.6Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C1O3144.4Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O3137.4Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3097.7Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3102.4Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3101.4Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3128.2Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3092.9Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3101.8Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3106.5Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O3140.7Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O3147.5Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O3140.9Semi standard non polar33892256
Gynocardin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C3160.1Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3323.4Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3266.4Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O3314.8Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O3308.6Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O[Si](C)(C)C(C)(C)C3343.0Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O3312.0Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C3338.5Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3335.6Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3302.0Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3306.9Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3303.7Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3298.3Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3247.8Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3308.7Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3305.7Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3298.7Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3307.0Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3307.9Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3250.9Semi standard non polar33892256
Gynocardin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3250.4Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3438.6Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3366.8Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O3401.5Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C3444.9Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3440.2Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3444.0Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3391.9Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3463.3Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3453.5Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3420.6Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3426.2Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3432.2Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3412.5Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3416.6Semi standard non polar33892256
Gynocardin,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3425.7Semi standard non polar33892256
Gynocardin,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3551.3Semi standard non polar33892256
Gynocardin,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3550.4Semi standard non polar33892256
Gynocardin,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3554.3Semi standard non polar33892256
Gynocardin,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3527.4Semi standard non polar33892256
Gynocardin,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3516.4Semi standard non polar33892256
Gynocardin,5TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3523.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Gynocardin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-9580000000-b3c2d428a65c91432a5f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gynocardin GC-MS (5 TMS) - 70eV, Positivesplash10-0002-1332049000-c2bb403b7c9186c509f72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gynocardin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 10V, Positive-QTOFsplash10-0fdo-0933000000-bee1eee4673c2682a00d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 20V, Positive-QTOFsplash10-006x-0900000000-80118c1d087bf356201f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 40V, Positive-QTOFsplash10-00dl-3900000000-7ef473d09f069b70a57d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 10V, Negative-QTOFsplash10-0udl-1926000000-29fca8fc52e4a5d8e1712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 20V, Negative-QTOFsplash10-0006-1910000000-fa5aec934acce06050cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 40V, Negative-QTOFsplash10-0006-5900000000-486fa0dc5b4eb72e318f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 10V, Negative-QTOFsplash10-0udi-0239000000-03339f6312f0d3af0a592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 20V, Negative-QTOFsplash10-0pi0-3941000000-1375d566f8532146bb462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 40V, Negative-QTOFsplash10-06z3-5900000000-cc359bc0177331618d042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 10V, Positive-QTOFsplash10-0udi-0946000000-fb1ae9d91305cee260f02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 20V, Positive-QTOFsplash10-0229-1910000000-1246a45b1e1ccdf015dc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gynocardin 40V, Positive-QTOFsplash10-0adi-9860000000-4fd0b291297d90f1ce992021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001168
KNApSAcK IDC00001444
Chemspider ID109478
KEGG Compound IDC08331
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122812
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1812211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .