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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:13 UTC
Update Date2022-03-07 02:53:12 UTC
HMDB IDHMDB0032013
Secondary Accession Numbers
  • HMDB32013
Metabolite Identification
Common NameVanilloloside
DescriptionVanilloloside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on Vanilloloside.
Structure
Data?1563862207
Synonyms
ValueSource
4-(Hydroxymethyl)-2-methoxyphenyl beta-D-glucopyranosidePhytoBank
4-(Hydroxymethyl)-2-methoxyphenyl β-D-glucopyranosidePhytoBank
Vanillyl alcohol 4-O-beta-D-glucopyranosidePhytoBank
Vanillyl alcohol 4-O-β-D-glucopyranosidePhytoBank
Chemical FormulaC14H20O8
Average Molecular Weight316.306
Monoisotopic Molecular Weight316.115817604
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
Traditional Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CAS Registry Number74950-96-2
SMILES
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(CO)=C1
InChI Identifier
InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChI KeySIMPNXWTAVEOTO-RKQHYHRCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • O-glycosyl compound
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Benzyl alcohol
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Acetal
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic alcohol
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point120 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13.1 g/LALOGPS
logP-1ALOGPS
logP-1.5ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.46 m³·mol⁻¹ChemAxon
Polarizability31.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+185.74230932474
DeepCCS[M-H]-183.34630932474
DeepCCS[M-2H]-216.74130932474
DeepCCS[M+Na]+191.65430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
VanillolosideCOC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(CO)=C13606.4Standard polar33892256
VanillolosideCOC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(CO)=C12900.2Standard non polar33892256
VanillolosideCOC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(CO)=C12822.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Vanilloloside,1TMS,isomer #1COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2640.3Semi standard non polar33892256
Vanilloloside,1TMS,isomer #2COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2634.0Semi standard non polar33892256
Vanilloloside,1TMS,isomer #3COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2638.6Semi standard non polar33892256
Vanilloloside,1TMS,isomer #4COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2647.3Semi standard non polar33892256
Vanilloloside,1TMS,isomer #5COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O2658.4Semi standard non polar33892256
Vanilloloside,2TMS,isomer #1COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2582.2Semi standard non polar33892256
Vanilloloside,2TMS,isomer #10COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2601.6Semi standard non polar33892256
Vanilloloside,2TMS,isomer #2COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2600.3Semi standard non polar33892256
Vanilloloside,2TMS,isomer #3COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2602.5Semi standard non polar33892256
Vanilloloside,2TMS,isomer #4COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2599.4Semi standard non polar33892256
Vanilloloside,2TMS,isomer #5COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2589.8Semi standard non polar33892256
Vanilloloside,2TMS,isomer #6COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2608.2Semi standard non polar33892256
Vanilloloside,2TMS,isomer #7COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2611.4Semi standard non polar33892256
Vanilloloside,2TMS,isomer #8COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2593.3Semi standard non polar33892256
Vanilloloside,2TMS,isomer #9COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2606.9Semi standard non polar33892256
Vanilloloside,3TMS,isomer #1COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2548.6Semi standard non polar33892256
Vanilloloside,3TMS,isomer #10COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2573.2Semi standard non polar33892256
Vanilloloside,3TMS,isomer #2COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2581.6Semi standard non polar33892256
Vanilloloside,3TMS,isomer #3COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2560.3Semi standard non polar33892256
Vanilloloside,3TMS,isomer #4COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2582.2Semi standard non polar33892256
Vanilloloside,3TMS,isomer #5COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2605.5Semi standard non polar33892256
Vanilloloside,3TMS,isomer #6COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2587.1Semi standard non polar33892256
Vanilloloside,3TMS,isomer #7COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2576.5Semi standard non polar33892256
Vanilloloside,3TMS,isomer #8COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2591.2Semi standard non polar33892256
Vanilloloside,3TMS,isomer #9COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2596.7Semi standard non polar33892256
Vanilloloside,4TMS,isomer #1COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2588.9Semi standard non polar33892256
Vanilloloside,4TMS,isomer #2COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2621.9Semi standard non polar33892256
Vanilloloside,4TMS,isomer #3COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2585.2Semi standard non polar33892256
Vanilloloside,4TMS,isomer #4COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2629.7Semi standard non polar33892256
Vanilloloside,4TMS,isomer #5COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2601.6Semi standard non polar33892256
Vanilloloside,5TMS,isomer #1COC1=CC(CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2640.8Semi standard non polar33892256
Vanilloloside,1TBDMS,isomer #1COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2887.2Semi standard non polar33892256
Vanilloloside,1TBDMS,isomer #2COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O2885.2Semi standard non polar33892256
Vanilloloside,1TBDMS,isomer #3COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2887.1Semi standard non polar33892256
Vanilloloside,1TBDMS,isomer #4COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2897.6Semi standard non polar33892256
Vanilloloside,1TBDMS,isomer #5COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O2893.2Semi standard non polar33892256
Vanilloloside,2TBDMS,isomer #1COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3099.1Semi standard non polar33892256
Vanilloloside,2TBDMS,isomer #10COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3124.8Semi standard non polar33892256
Vanilloloside,2TBDMS,isomer #2COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3108.2Semi standard non polar33892256
Vanilloloside,2TBDMS,isomer #3COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3110.8Semi standard non polar33892256
Vanilloloside,2TBDMS,isomer #4COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3111.8Semi standard non polar33892256
Vanilloloside,2TBDMS,isomer #5COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3115.0Semi standard non polar33892256
Vanilloloside,2TBDMS,isomer #6COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3119.6Semi standard non polar33892256
Vanilloloside,2TBDMS,isomer #7COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3127.4Semi standard non polar33892256
Vanilloloside,2TBDMS,isomer #8COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3120.2Semi standard non polar33892256
Vanilloloside,2TBDMS,isomer #9COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3117.7Semi standard non polar33892256
Vanilloloside,3TBDMS,isomer #1COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3305.0Semi standard non polar33892256
Vanilloloside,3TBDMS,isomer #10COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3329.4Semi standard non polar33892256
Vanilloloside,3TBDMS,isomer #2COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3310.5Semi standard non polar33892256
Vanilloloside,3TBDMS,isomer #3COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3313.6Semi standard non polar33892256
Vanilloloside,3TBDMS,isomer #4COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3288.9Semi standard non polar33892256
Vanilloloside,3TBDMS,isomer #5COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3326.8Semi standard non polar33892256
Vanilloloside,3TBDMS,isomer #6COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3283.7Semi standard non polar33892256
Vanilloloside,3TBDMS,isomer #7COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3317.7Semi standard non polar33892256
Vanilloloside,3TBDMS,isomer #8COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3328.6Semi standard non polar33892256
Vanilloloside,3TBDMS,isomer #9COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3304.3Semi standard non polar33892256
Vanilloloside,4TBDMS,isomer #1COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3482.6Semi standard non polar33892256
Vanilloloside,4TBDMS,isomer #2COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3511.8Semi standard non polar33892256
Vanilloloside,4TBDMS,isomer #3COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3486.0Semi standard non polar33892256
Vanilloloside,4TBDMS,isomer #4COC1=CC(CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3507.3Semi standard non polar33892256
Vanilloloside,4TBDMS,isomer #5COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3484.8Semi standard non polar33892256
Vanilloloside,5TBDMS,isomer #1COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3688.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vanilloloside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abj-7490000000-07d362e5ba14ba816a242017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vanilloloside 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 - Vanilloloside 10V, Positive-QTOFsplash10-0ap1-0942000000-392ca0b4db0a343bf9912019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanilloloside 20V, Positive-QTOFsplash10-000i-0900000000-3b59a65ccff488eeaddb2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanilloloside 40V, Positive-QTOFsplash10-000i-2900000000-b9eaf99192ba0f64574e2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanilloloside 10V, Negative-QTOFsplash10-0gb9-0936000000-4a04d18735cfc1b97baf2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanilloloside 20V, Negative-QTOFsplash10-0udr-1920000000-a81b515fdb147c601a012019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanilloloside 40V, Negative-QTOFsplash10-0fe0-3900000000-6eec0b42db3a4674e4d42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanilloloside 10V, Negative-QTOFsplash10-0uy0-0903000000-60c0747052909778a6412021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanilloloside 20V, Negative-QTOFsplash10-05g0-2921000000-5d8f6fd63501bd743d5a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanilloloside 40V, Negative-QTOFsplash10-0m50-4902000000-c6c30a8b36fd0110fbe52021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanilloloside 10V, Positive-QTOFsplash10-014j-0789000000-afb48266f5de300f4fd02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanilloloside 20V, Positive-QTOFsplash10-000i-0910000000-3018083ab01e891395b02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanilloloside 40V, Positive-QTOFsplash10-01wr-3910000000-7d65f52b27cbb5b6ae0e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB008711
KNApSAcK IDC00032471
Chemspider ID24695215
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44577222
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .