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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:47:26 UTC
Update Date2022-03-07 02:54:15 UTC
HMDB IDHMDB0034863
Secondary Accession Numbers
  • HMDB34863
Metabolite Identification
Common Name4-(4-Hydroxyphenyl)-2-butanone glucoside
Description4-(4-Hydroxyphenyl)-2-butanone glucoside 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. 4-(4-Hydroxyphenyl)-2-butanone glucoside has been detected, but not quantified in, fruits and green vegetables. This could make 4-(4-hydroxyphenyl)-2-butanone glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(4-Hydroxyphenyl)-2-butanone glucoside.
Structure
Data?1563862626
SynonymsNot Available
Chemical FormulaC16H22O7
Average Molecular Weight326.3417
Monoisotopic Molecular Weight326.136553058
IUPAC Name4-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one
Traditional Name4-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one
CAS Registry Number38963-94-9
SMILES
CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
InChI Identifier
InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3
InChI KeyIDONYWHRKBUDOR-UHFFFAOYSA-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
  • Hexose monosaccharide
  • O-glycosyl compound
  • Phenoxy compound
  • Phenol ether
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Oxacycle
  • Primary alcohol
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point110 - 112 °CNot Available
Boiling Point553.76 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility24160 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.031 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.66 g/LALOGPS
logP-0.57ALOGPS
logP-0.19ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity79.64 m³·mol⁻¹ChemAxon
Polarizability33.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+177.86731661259
DarkChem[M-H]-174.73731661259
DeepCCS[M+H]+175.76930932474
DeepCCS[M-H]-173.41130932474
DeepCCS[M-2H]-206.29730932474
DeepCCS[M+Na]+181.86230932474
AllCCS[M+H]+178.732859911
AllCCS[M+H-H2O]+175.632859911
AllCCS[M+NH4]+181.532859911
AllCCS[M+Na]+182.332859911
AllCCS[M-H]-176.532859911
AllCCS[M+Na-2H]-176.832859911
AllCCS[M+HCOO]-177.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(4-Hydroxyphenyl)-2-butanone glucosideCC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C13942.0Standard polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucosideCC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C12796.6Standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucosideCC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C12876.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #1CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C12855.0Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #2CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C12817.4Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #3CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C12818.6Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #4CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C12822.2Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #5CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)O[Si](C)(C)C3021.3Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TMS,isomer #6C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)O[Si](C)(C)C2875.1Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #1CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C12822.0Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #10CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C12810.4Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #11CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C2974.9Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #12C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C2830.5Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #13CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2966.3Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #14C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2832.0Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #2CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C12830.0Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #3CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C12811.3Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #4CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1)O[Si](C)(C)C2975.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #5C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1)O[Si](C)(C)C2848.0Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #6CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C12796.7Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #7CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C12800.3Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #8CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C2969.0Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TMS,isomer #9C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C2830.6Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #1CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C12799.4Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #10CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C12784.5Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #11CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C2914.9Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #12C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C2805.9Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #13CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2923.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #14C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2820.7Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #15CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2925.2Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #16C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2815.4Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #2CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C12823.7Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #3CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C2926.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #4C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C2825.6Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #5CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C12798.5Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #6CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C2944.4Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #7C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C2831.1Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #8CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2926.7Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TMS,isomer #9C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2833.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #1CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C12826.5Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #2CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C2924.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #3C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C2830.1Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #4CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2943.7Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #5C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2853.6Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #6CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2922.7Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #7C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2831.2Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #8CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2887.2Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TMS,isomer #9C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2801.0Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TMS,isomer #1CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2952.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TMS,isomer #1CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2793.2Standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TMS,isomer #2C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2861.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TMS,isomer #2C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C2775.6Standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #1CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C13083.1Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #2CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C13075.7Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #3CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C13080.3Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #4CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C13084.6Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #5CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C3280.0Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,1TBDMS,isomer #6C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C3146.9Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #1CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C13290.6Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #10CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C13298.4Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #11CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C3481.0Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #12C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C3335.4Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #13CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3492.4Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #14C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3348.7Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #2CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C13284.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #3CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C13285.9Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #4CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C3460.1Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #5C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C3348.3Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #6CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C13283.9Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #7CC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C13297.5Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #8CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C3485.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,2TBDMS,isomer #9C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C3343.3Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #1CC(=O)CCC1=CC=C(OC2OC(CO[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)C2O)C=C13492.3Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #10CC(=O)CCC1=CC=C(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)C=C13475.1Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #11CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C3642.3Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #12C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C3530.6Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #13CC(=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3657.5Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #14C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3540.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #15CC(=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3661.5Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #16C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3544.3Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #2CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C13534.6Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #3CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C3645.9Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #4C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C3540.1Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #5CC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C13490.7Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #6CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C3640.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #7C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C3535.1Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #8CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3649.0Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,3TBDMS,isomer #9C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3536.9Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #1CC(=O)CCC1=CC=C(OC2OC(CO[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)C2O[Si](C)(C)C(C)(C)C)C=C13704.8Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #2CC(=CCC1=CC=C(OC2OC(CO[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)C2O)C=C1)O[Si](C)(C)C(C)(C)C3843.2Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #3C=C(CCC1=CC=C(OC2OC(CO[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)C2O)C=C1)O[Si](C)(C)C(C)(C)C3726.6Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #4CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3884.0Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #5C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3775.7Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #6CC(=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3839.2Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #7C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3724.1Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #8CC(=CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C3828.7Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,4TBDMS,isomer #9C=C(CCC1=CC=C(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)C=C1)O[Si](C)(C)C(C)(C)C3701.2Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TBDMS,isomer #1CC(=CCC1=CC=C(OC2OC(CO[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)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C4028.2Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TBDMS,isomer #1CC(=CCC1=CC=C(OC2OC(CO[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)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3654.5Standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TBDMS,isomer #2C=C(CCC1=CC=C(OC2OC(CO[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)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3903.6Semi standard non polar33892256
4-(4-Hydroxyphenyl)-2-butanone glucoside,5TBDMS,isomer #2C=C(CCC1=CC=C(OC2OC(CO[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)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C3611.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9372000000-e491ec382c335f5405f62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside GC-MS (4 TMS) - 70eV, Positivesplash10-0udj-3211093000-a7930b3bd55f68695d452017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 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 - 4-(4-Hydroxyphenyl)-2-butanone glucoside 10V, Positive-QTOFsplash10-0691-0916000000-29c15bb5a945d8f1d8bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 20V, Positive-QTOFsplash10-014j-0900000000-6a6d0fa24d575c30e5ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 40V, Positive-QTOFsplash10-00kb-2900000000-b7a23073b11ba15e5e9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 10V, Negative-QTOFsplash10-01t9-1819000000-6d2b5fc2f0dcca654fc02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 20V, Negative-QTOFsplash10-03di-2901000000-52cd459da12739418aa52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 40V, Negative-QTOFsplash10-08fr-6900000000-f8a39f414a48a53766b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 10V, Negative-QTOFsplash10-004i-0109000000-0f5f76b0211fc259fa3a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 20V, Negative-QTOFsplash10-06vi-6916000000-b425890005979607e5ff2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 40V, Negative-QTOFsplash10-066u-8900000000-ece314a1a6cca8c7f2f12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 10V, Positive-QTOFsplash10-05ot-0904000000-b4304d60dcd6c3ae049d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 20V, Positive-QTOFsplash10-0002-0912000000-5e42f88cb3a00858b3522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone glucoside 40V, Positive-QTOFsplash10-0a4j-1900000000-bca9723470f9df4635c92021-09-24Wishart 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 IDFDB013433
KNApSAcK IDNot Available
Chemspider ID15845747
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22376357
PDB IDNot Available
ChEBI ID175166
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1687251
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.. .