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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:56:45 UTC
Update Date2022-03-07 02:56:57 UTC
HMDB IDHMDB0041274
Secondary Accession Numbers
  • HMDB41274
Metabolite Identification
Common NamePhenylethyl primeveroside
DescriptionPhenylethyl primeveroside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Phenylethyl primeveroside has been detected, but not quantified in, several different foods, such as herbal tea, green tea, teas (Camellia sinensis), black tea, and red tea. This could make phenylethyl primeveroside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenylethyl primeveroside.
Structure
Data?1563863644
Synonyms
ValueSource
2-Phenylethyl beta-primeverosideHMDB
PaxgpHMDB
Phenethyl alcohol xylopyranosyl-(1-6)-glucopyranosideHMDB
Chemical FormulaC19H28O10
Average Molecular Weight416.4196
Monoisotopic Molecular Weight416.168247116
IUPAC Name2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol
Traditional Name2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol
CAS Registry Number129932-48-5
SMILES
OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2
InChI KeyZRGXCWYRIBRSQA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13.5 g/LALOGPS
logP-1.1ALOGPS
logP-1.4ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)11.93ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area158.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity96.49 m³·mol⁻¹ChemAxon
Polarizability42.15 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
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]+196.71731661259
DarkChem[M-H]-187.84131661259
DeepCCS[M+H]+189.52830932474
DeepCCS[M-H]-187.02130932474
DeepCCS[M-2H]-221.58730932474
DeepCCS[M+Na]+197.40530932474
AllCCS[M+H]+198.532859911
AllCCS[M+H-H2O]+196.232859911
AllCCS[M+NH4]+200.632859911
AllCCS[M+Na]+201.232859911
AllCCS[M-H]-191.232859911
AllCCS[M+Na-2H]-191.832859911
AllCCS[M+HCOO]-192.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenylethyl primeverosideOC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3552.3Standard polar33892256
Phenylethyl primeverosideOC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3701.9Standard non polar33892256
Phenylethyl primeverosideOC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3577.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phenylethyl primeveroside,1TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3469.0Semi standard non polar33892256
Phenylethyl primeveroside,1TMS,isomer #2C[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O3460.7Semi standard non polar33892256
Phenylethyl primeveroside,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C1O3435.8Semi standard non polar33892256
Phenylethyl primeveroside,1TMS,isomer #4C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O)C1O3477.8Semi standard non polar33892256
Phenylethyl primeveroside,1TMS,isomer #5C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O3442.1Semi standard non polar33892256
Phenylethyl primeveroside,1TMS,isomer #6C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C1O3413.9Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O3360.7Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #10C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C3362.0Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #11C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C1O3294.4Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #12C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)OCC(O)C1O3314.2Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #13C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C1O3330.5Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #14C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OCCC2=CC=CC=C2)C(O)C1O3356.7Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #15C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C3324.8Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #2C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O3341.2Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #3C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O3373.7Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #4C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O3340.2Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #5C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C3346.2Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #6C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C1O3310.0Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #7C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)OCC(O)C1O3346.1Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #8C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O3360.4Semi standard non polar33892256
Phenylethyl primeveroside,2TMS,isomer #9C[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C3366.3Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O3295.0Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #10C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3322.7Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #11C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O3240.2Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #12C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O3245.0Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #13C[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3271.3Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #14C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OCC(O)C1O3285.4Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #15C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O3294.4Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #16C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3331.7Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #17C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O3236.6Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #18C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O3277.8Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #19C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCCC2=CC=CC=C2)C1O3232.7Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #2C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O3300.0Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #20C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCCC2=CC=CC=C2)C(O)C1O3275.0Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #3C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O3301.2Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #4C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C3284.6Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #5C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3285.2Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #6C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O3253.1Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #7C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C3242.4Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #8C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3302.3Semi standard non polar33892256
Phenylethyl primeveroside,3TMS,isomer #9C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3288.5Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3293.9Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #10C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3287.1Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #11C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O3236.6Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #12C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C3216.4Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #13C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O3235.5Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #14C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O3281.7Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #15C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C3205.1Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #2C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O3248.3Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #3C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C3212.5Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #4C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3280.0Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #5C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3238.2Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #6C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3281.1Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #7C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3238.3Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #8C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3198.7Semi standard non polar33892256
Phenylethyl primeveroside,4TMS,isomer #9C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3235.0Semi standard non polar33892256
Phenylethyl primeveroside,5TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C1O3277.2Semi standard non polar33892256
Phenylethyl primeveroside,5TMS,isomer #2C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C3228.4Semi standard non polar33892256
Phenylethyl primeveroside,5TMS,isomer #3C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C3231.2Semi standard non polar33892256
Phenylethyl primeveroside,5TMS,isomer #4C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C3266.2Semi standard non polar33892256
Phenylethyl primeveroside,5TMS,isomer #5C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C3218.4Semi standard non polar33892256
Phenylethyl primeveroside,5TMS,isomer #6C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C3225.4Semi standard non polar33892256
Phenylethyl primeveroside,6TMS,isomer #1C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C3281.4Semi standard non polar33892256
Phenylethyl primeveroside,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3700.1Semi standard non polar33892256
Phenylethyl primeveroside,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O3708.5Semi standard non polar33892256
Phenylethyl primeveroside,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C1O3671.4Semi standard non polar33892256
Phenylethyl primeveroside,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O)C1O3714.6Semi standard non polar33892256
Phenylethyl primeveroside,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O3690.9Semi standard non polar33892256
Phenylethyl primeveroside,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C1O3658.2Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O3805.8Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C3798.6Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O3735.4Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O3757.3Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O3765.0Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OCCC2=CC=CC=C2)C(O)C1O3799.3Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C3773.3Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O3777.2Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3821.9Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3793.0Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3788.0Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O3753.1Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OCC(O)C1O3784.4Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O3799.7Semi standard non polar33892256
Phenylethyl primeveroside,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3806.2Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O3924.2Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3930.9Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O3890.6Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O3888.5Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(OCCC2=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)C1O3876.6Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O3886.0Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O3884.4Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3949.2Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O3882.7Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O3879.8Semi standard non polar33892256
Phenylethyl primeveroside,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(OCCC2=CC=CC=C2)C1O3882.8Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3928.6Semi standard non polar33892256
Phenylethyl primeveroside,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(OCCC2=CC=CC=C2)C(O)C1O3898.7Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3901.8Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3884.5Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3914.8Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3902.4Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3887.1Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3921.9Semi standard non polar33892256
Phenylethyl primeveroside,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3902.3Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C1O4094.0Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C4071.9Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=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)C1O4083.0Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=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)C4065.2Semi standard non polar33892256
Phenylethyl primeveroside,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(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4074.0Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=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)C1O4054.5Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=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)C4062.5Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C1O4087.2Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C4063.3Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C1O4113.6Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C4082.3Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C4039.6Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C1O4087.0Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C4058.2Semi standard non polar33892256
Phenylethyl primeveroside,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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)C4071.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenylethyl primeveroside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-4579000000-6ca39b787c72a8c4768a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylethyl primeveroside GC-MS (3 TMS) - 70eV, Positivesplash10-014l-5560149000-c2292bcc0144b178339d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylethyl primeveroside 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 - Phenylethyl primeveroside 10V, Positive-QTOFsplash10-014j-0859600000-87e09bec71ef3960d8182015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Positive-QTOFsplash10-0ab9-0920000000-0581f0784663961ec0c72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Positive-QTOFsplash10-0ab9-3911000000-85fb6cc53090c2977ac52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 10V, Positive-QTOFsplash10-014j-0859600000-87e09bec71ef3960d8182015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Positive-QTOFsplash10-0ab9-0920000000-0581f0784663961ec0c72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Positive-QTOFsplash10-0ab9-3911000000-85fb6cc53090c2977ac52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 10V, Negative-QTOFsplash10-015a-3953500000-cd05fc9331882b7cbf562015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Negative-QTOFsplash10-007n-2921000000-2b17cfee64785f17dd922015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Negative-QTOFsplash10-0006-9510000000-f0c96e9ef7464e93162a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 10V, Negative-QTOFsplash10-015a-3953500000-cd05fc9331882b7cbf562015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Negative-QTOFsplash10-007n-2921000000-2b17cfee64785f17dd922015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Negative-QTOFsplash10-0006-9510000000-f0c96e9ef7464e93162a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 10V, Positive-QTOFsplash10-05tb-0921100000-e276da98ec9822137e432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Positive-QTOFsplash10-0a4i-1922000000-febcfcb3213e2e2c74972021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Positive-QTOFsplash10-0a4i-4900000000-b0e2129d44f01b0657272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 10V, Negative-QTOFsplash10-016r-0139500000-f9c56d9aee28da45020d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Negative-QTOFsplash10-0a7l-7349000000-b91ee1b6f0bb5b5cb34c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Negative-QTOFsplash10-0006-9501000000-f84b03c603526293c0002021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB021186
KNApSAcK IDC00057008
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14704521
PDB IDNot Available
ChEBI ID167926
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.. .