Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:20 UTC
Update Date2022-03-07 02:52:20 UTC
HMDB IDHMDB0029900
Secondary Accession Numbers
  • HMDB29900
Metabolite Identification
Common NameLucuminoside
DescriptionLucuminoside belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Lucuminoside has been detected, but not quantified in, fruits and mamey sapotes (Pouteria sapota). This could make lucuminoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lucuminoside.
Structure
Data?1563861908
Synonyms
ValueSource
LucuminHMDB
LucumineHMDB
VicianinHMDB
6-O-ArabinopyranosylglucopyranosideMeSH
Mandelonitrile beta-vicianosideMeSH
6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosideMeSH
Chemical FormulaC19H25NO10
Average Molecular Weight427.4025
Monoisotopic Molecular Weight427.147846025
IUPAC Name2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile
Traditional Namevicianin
CAS Registry Number1392-28-5
SMILES
OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2
InChI KeyYYYCJNDALLBNEG-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
  • Disaccharide
  • O-glycosyl compound
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Secondary alcohol
  • Polyol
  • Nitrile
  • Carbonitrile
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point184 - 185 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility141100 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility35.2 g/LALOGPS
logP-1.1ALOGPS
logP-2ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)11.93ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area182.09 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity96.55 m³·mol⁻¹ChemAxon
Polarizability42.12 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+195.85431661259
DarkChem[M-H]-190.61831661259
DeepCCS[M+H]+190.92830932474
DeepCCS[M-H]-188.32130932474
DeepCCS[M-2H]-222.86130932474
DeepCCS[M+Na]+198.57230932474
AllCCS[M+H]+199.032859911
AllCCS[M+H-H2O]+196.832859911
AllCCS[M+NH4]+201.132859911
AllCCS[M+Na]+201.732859911
AllCCS[M-H]-192.732859911
AllCCS[M+Na-2H]-193.132859911
AllCCS[M+HCOO]-193.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LucuminosideOC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3357.3Standard polar33892256
LucuminosideOC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3813.3Standard non polar33892256
LucuminosideOC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3682.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lucuminoside,1TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3462.0Semi standard non polar33892256
Lucuminoside,1TMS,isomer #2C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O3461.8Semi standard non polar33892256
Lucuminoside,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O3427.5Semi standard non polar33892256
Lucuminoside,1TMS,isomer #4C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3474.0Semi standard non polar33892256
Lucuminoside,1TMS,isomer #5C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O3456.0Semi standard non polar33892256
Lucuminoside,1TMS,isomer #6C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O3409.0Semi standard non polar33892256
Lucuminoside,2TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O3387.1Semi standard non polar33892256
Lucuminoside,2TMS,isomer #10C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C3380.2Semi standard non polar33892256
Lucuminoside,2TMS,isomer #11C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C1O3325.8Semi standard non polar33892256
Lucuminoside,2TMS,isomer #12C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)OCC(O)C1O3357.9Semi standard non polar33892256
Lucuminoside,2TMS,isomer #13C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C1O3360.4Semi standard non polar33892256
Lucuminoside,2TMS,isomer #14C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3401.9Semi standard non polar33892256
Lucuminoside,2TMS,isomer #15C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C3376.0Semi standard non polar33892256
Lucuminoside,2TMS,isomer #2C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O3348.9Semi standard non polar33892256
Lucuminoside,2TMS,isomer #3C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O3392.5Semi standard non polar33892256
Lucuminoside,2TMS,isomer #4C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O3378.6Semi standard non polar33892256
Lucuminoside,2TMS,isomer #5C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C3379.5Semi standard non polar33892256
Lucuminoside,2TMS,isomer #6C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C1O3356.7Semi standard non polar33892256
Lucuminoside,2TMS,isomer #7C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)OCC(O)C1O3396.5Semi standard non polar33892256
Lucuminoside,2TMS,isomer #8C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3388.2Semi standard non polar33892256
Lucuminoside,2TMS,isomer #9C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C3374.7Semi standard non polar33892256
Lucuminoside,3TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O3325.6Semi standard non polar33892256
Lucuminoside,3TMS,isomer #10C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3354.8Semi standard non polar33892256
Lucuminoside,3TMS,isomer #11C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O3294.0Semi standard non polar33892256
Lucuminoside,3TMS,isomer #12C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O3309.1Semi standard non polar33892256
Lucuminoside,3TMS,isomer #13C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3330.8Semi standard non polar33892256
Lucuminoside,3TMS,isomer #14C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OCC(O)C1O3332.8Semi standard non polar33892256
Lucuminoside,3TMS,isomer #15C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3346.9Semi standard non polar33892256
Lucuminoside,3TMS,isomer #16C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3329.4Semi standard non polar33892256
Lucuminoside,3TMS,isomer #17C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O3298.2Semi standard non polar33892256
Lucuminoside,3TMS,isomer #18C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O3333.5Semi standard non polar33892256
Lucuminoside,3TMS,isomer #19C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C1O3302.4Semi standard non polar33892256
Lucuminoside,3TMS,isomer #2C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O3338.5Semi standard non polar33892256
Lucuminoside,3TMS,isomer #20C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3330.5Semi standard non polar33892256
Lucuminoside,3TMS,isomer #3C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O3350.7Semi standard non polar33892256
Lucuminoside,3TMS,isomer #4C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C3339.9Semi standard non polar33892256
Lucuminoside,3TMS,isomer #5C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3323.9Semi standard non polar33892256
Lucuminoside,3TMS,isomer #6C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O3317.5Semi standard non polar33892256
Lucuminoside,3TMS,isomer #7C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C3307.9Semi standard non polar33892256
Lucuminoside,3TMS,isomer #8C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3351.5Semi standard non polar33892256
Lucuminoside,3TMS,isomer #9C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3339.1Semi standard non polar33892256
Lucuminoside,4TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3280.4Semi standard non polar33892256
Lucuminoside,4TMS,isomer #10C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3321.5Semi standard non polar33892256
Lucuminoside,4TMS,isomer #11C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O3239.1Semi standard non polar33892256
Lucuminoside,4TMS,isomer #12C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C3240.8Semi standard non polar33892256
Lucuminoside,4TMS,isomer #13C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3258.9Semi standard non polar33892256
Lucuminoside,4TMS,isomer #14C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O3284.9Semi standard non polar33892256
Lucuminoside,4TMS,isomer #15C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C3247.2Semi standard non polar33892256
Lucuminoside,4TMS,isomer #2C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O3265.8Semi standard non polar33892256
Lucuminoside,4TMS,isomer #3C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C3239.9Semi standard non polar33892256
Lucuminoside,4TMS,isomer #4C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3286.5Semi standard non polar33892256
Lucuminoside,4TMS,isomer #5C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3256.9Semi standard non polar33892256
Lucuminoside,4TMS,isomer #6C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3314.1Semi standard non polar33892256
Lucuminoside,4TMS,isomer #7C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3273.8Semi standard non polar33892256
Lucuminoside,4TMS,isomer #8C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3244.5Semi standard non polar33892256
Lucuminoside,4TMS,isomer #9C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3278.4Semi standard non polar33892256
Lucuminoside,5TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3217.2Semi standard non polar33892256
Lucuminoside,5TMS,isomer #2C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3183.6Semi standard non polar33892256
Lucuminoside,5TMS,isomer #3C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3215.2Semi standard non polar33892256
Lucuminoside,5TMS,isomer #4C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3229.5Semi standard non polar33892256
Lucuminoside,5TMS,isomer #5C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3224.5Semi standard non polar33892256
Lucuminoside,5TMS,isomer #6C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C3191.2Semi standard non polar33892256
Lucuminoside,6TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3169.6Semi standard non polar33892256
Lucuminoside,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3694.5Semi standard non polar33892256
Lucuminoside,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O3695.2Semi standard non polar33892256
Lucuminoside,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O3672.8Semi standard non polar33892256
Lucuminoside,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3700.3Semi standard non polar33892256
Lucuminoside,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O3683.7Semi standard non polar33892256
Lucuminoside,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O3652.7Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O3804.5Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C3804.2Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O3793.3Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O3773.6Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O3777.3Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3795.8Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C3790.0Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O3799.4Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3807.0Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3789.2Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3796.0Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O3770.5Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OCC(O)C1O3798.1Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O3804.8Semi standard non polar33892256
Lucuminoside,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3807.2Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O3899.2Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3909.2Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O3895.5Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O3886.4Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3874.6Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O3881.1Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O3873.5Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3893.9Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O3898.9Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O3884.5Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C1O3907.7Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3889.5Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3882.2Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3887.8Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3875.0Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3903.1Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3912.3Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3913.5Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3889.8Semi standard non polar33892256
Lucuminoside,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3881.1Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)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)C(O)C1O4013.7Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(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)C4017.0Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)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)C1O4026.9Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)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)C4027.2Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4022.0Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)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)OCC(O)C1O3994.4Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)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)C4035.2Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O4029.2Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C4019.2Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4024.9Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4016.1Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4007.0Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(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)C1O4039.1Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4024.7Semi standard non polar33892256
Lucuminoside,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4049.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lucuminoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-07vj-3795400000-8684b4c8e98545655ebb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucuminoside GC-MS (3 TMS) - 70eV, Positivesplash10-02di-3970148000-01e5a4822c418eb61b952017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucuminoside GC-MS (TBDMS_4_13) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucuminoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucuminoside GC-MS ("Lucuminoside,4TBDMS,#13" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 10V, Positive-QTOFsplash10-001i-0910400000-a4c793db94013dc2c9ae2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 20V, Positive-QTOFsplash10-00lr-0910000000-caf33d272420dfd4a0de2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 40V, Positive-QTOFsplash10-00lr-2900000000-e5fdc0e3999dcd34280b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 10V, Negative-QTOFsplash10-003r-1930500000-703147fede38888f24622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 20V, Negative-QTOFsplash10-001i-1900000000-9c17316a096bd65863772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 40V, Negative-QTOFsplash10-003r-7900000000-81cf0f36d2a346734e272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 10V, Positive-QTOFsplash10-014i-0910200000-38933fab67ea36de6b792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 20V, Positive-QTOFsplash10-016r-1910100000-1862c4c3a073bba4d8b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 40V, Positive-QTOFsplash10-014l-4900000000-23e44ef1e9c0905885cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 10V, Negative-QTOFsplash10-0570-0897600000-e179205dce93db8dbbbd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 20V, Negative-QTOFsplash10-066r-5926000000-a781093406e25e45fc522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucuminoside 40V, Negative-QTOFsplash10-00lu-4900000000-67913ce6a796739614c12021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB001146
KNApSAcK IDC00001449
Chemspider ID3673923
KEGG Compound IDC08335
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4475723
PDB IDNot Available
ChEBI ID6559
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1812031
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.. .