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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:44:02 UTC
Update Date2022-03-07 02:55:21 UTC
HMDB IDHMDB0037482
Secondary Accession Numbers
  • HMDB37482
Metabolite Identification
Common NamePersiconin
DescriptionPersiconin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, persiconin is considered to be a flavonoid. Persiconin has been detected, but not quantified in, a few different foods, such as fruits, peaches (Prunus persica), and prunus (cherry, plum). This could make persiconin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Persiconin.
Structure
Data?1563863038
Synonyms
ValueSource
3,4-Dimethyl cyclohexanoneHMDB
3,4-DIMETHYLCYCLOHEXANONEHMDB
3,4-Dimethylcyclohexanone,CT persiconinHMDB
PersicosideHMDB, MeSH
Chemical FormulaC23H26O11
Average Molecular Weight478.4459
Monoisotopic Molecular Weight478.147511674
IUPAC Name2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Namepersiconin
CAS Registry Number28978-03-2
SMILES
COC1=CC2=C(C(=O)CC(O2)C2=CC(O)=C(OC)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1
InChI Identifier
InChI=1S/C23H26O11/c1-30-11-6-16-19(13(26)8-15(32-16)10-3-4-14(31-2)12(25)5-10)17(7-11)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-7,15,18,20-25,27-29H,8-9H2,1-2H3
InChI KeyNKYUUWHIEOUGKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavanone
  • Hydroxyflavonoid
  • Flavan
  • Phenolic glycoside
  • Hexose monosaccharide
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • Aryl alkyl ketone
  • Aryl ketone
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point258 - 260 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.81 g/LALOGPS
logP0.24ALOGPS
logP-0.095ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area164.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity114.38 m³·mol⁻¹ChemAxon
Polarizability47.72 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+211.60631661259
DarkChem[M-H]-205.44731661259
DeepCCS[M+H]+208.28330932474
DeepCCS[M-H]-205.88830932474
DeepCCS[M-2H]-238.7730932474
DeepCCS[M+Na]+214.19630932474
AllCCS[M+H]+212.332859911
AllCCS[M+H-H2O]+210.232859911
AllCCS[M+NH4]+214.332859911
AllCCS[M+Na]+214.832859911
AllCCS[M-H]-208.332859911
AllCCS[M+Na-2H]-209.432859911
AllCCS[M+HCOO]-210.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PersiconinCOC1=CC2=C(C(=O)CC(O2)C2=CC(O)=C(OC)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C14900.4Standard polar33892256
PersiconinCOC1=CC2=C(C(=O)CC(O2)C2=CC(O)=C(OC)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C14085.0Standard non polar33892256
PersiconinCOC1=CC2=C(C(=O)CC(O2)C2=CC(O)=C(OC)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C14372.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Persiconin,1TMS,isomer #1COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O)=C14171.0Semi standard non polar33892256
Persiconin,1TMS,isomer #2COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C14207.5Semi standard non polar33892256
Persiconin,1TMS,isomer #3COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C14162.5Semi standard non polar33892256
Persiconin,1TMS,isomer #4COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C14171.6Semi standard non polar33892256
Persiconin,1TMS,isomer #5COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C14152.8Semi standard non polar33892256
Persiconin,2TMS,isomer #1COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C14057.7Semi standard non polar33892256
Persiconin,2TMS,isomer #10COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C14042.4Semi standard non polar33892256
Persiconin,2TMS,isomer #2COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C14055.0Semi standard non polar33892256
Persiconin,2TMS,isomer #3COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C14059.6Semi standard non polar33892256
Persiconin,2TMS,isomer #4COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C14042.4Semi standard non polar33892256
Persiconin,2TMS,isomer #5COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C14071.3Semi standard non polar33892256
Persiconin,2TMS,isomer #6COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C14069.7Semi standard non polar33892256
Persiconin,2TMS,isomer #7COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C14061.7Semi standard non polar33892256
Persiconin,2TMS,isomer #8COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C14037.0Semi standard non polar33892256
Persiconin,2TMS,isomer #9COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C14041.6Semi standard non polar33892256
Persiconin,3TMS,isomer #1COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C13976.3Semi standard non polar33892256
Persiconin,3TMS,isomer #10COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C13970.9Semi standard non polar33892256
Persiconin,3TMS,isomer #2COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C13968.4Semi standard non polar33892256
Persiconin,3TMS,isomer #3COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C13969.9Semi standard non polar33892256
Persiconin,3TMS,isomer #4COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C13972.7Semi standard non polar33892256
Persiconin,3TMS,isomer #5COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C13978.7Semi standard non polar33892256
Persiconin,3TMS,isomer #6COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C13978.2Semi standard non polar33892256
Persiconin,3TMS,isomer #7COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C13969.2Semi standard non polar33892256
Persiconin,3TMS,isomer #8COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C13993.7Semi standard non polar33892256
Persiconin,3TMS,isomer #9COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C13971.8Semi standard non polar33892256
Persiconin,4TMS,isomer #1COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C13912.7Semi standard non polar33892256
Persiconin,4TMS,isomer #2COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C13939.2Semi standard non polar33892256
Persiconin,4TMS,isomer #3COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C13919.3Semi standard non polar33892256
Persiconin,4TMS,isomer #4COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C13915.2Semi standard non polar33892256
Persiconin,4TMS,isomer #5COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C13936.2Semi standard non polar33892256
Persiconin,5TMS,isomer #1COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C13875.7Semi standard non polar33892256
Persiconin,1TBDMS,isomer #1COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O)=C14441.3Semi standard non polar33892256
Persiconin,1TBDMS,isomer #2COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C14448.4Semi standard non polar33892256
Persiconin,1TBDMS,isomer #3COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C14462.1Semi standard non polar33892256
Persiconin,1TBDMS,isomer #4COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C14463.8Semi standard non polar33892256
Persiconin,1TBDMS,isomer #5COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C14443.2Semi standard non polar33892256
Persiconin,2TBDMS,isomer #1COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C14552.4Semi standard non polar33892256
Persiconin,2TBDMS,isomer #10COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C14584.3Semi standard non polar33892256
Persiconin,2TBDMS,isomer #2COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C14586.9Semi standard non polar33892256
Persiconin,2TBDMS,isomer #3COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C14570.1Semi standard non polar33892256
Persiconin,2TBDMS,isomer #4COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C14566.5Semi standard non polar33892256
Persiconin,2TBDMS,isomer #5COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C14574.1Semi standard non polar33892256
Persiconin,2TBDMS,isomer #6COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C14577.8Semi standard non polar33892256
Persiconin,2TBDMS,isomer #7COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C14563.8Semi standard non polar33892256
Persiconin,2TBDMS,isomer #8COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C14571.9Semi standard non polar33892256
Persiconin,2TBDMS,isomer #9COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C14582.5Semi standard non polar33892256
Persiconin,3TBDMS,isomer #1COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C14686.7Semi standard non polar33892256
Persiconin,3TBDMS,isomer #10COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)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)=C14694.6Semi standard non polar33892256
Persiconin,3TBDMS,isomer #2COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C14683.3Semi standard non polar33892256
Persiconin,3TBDMS,isomer #3COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C14677.5Semi standard non polar33892256
Persiconin,3TBDMS,isomer #4COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C14671.3Semi standard non polar33892256
Persiconin,3TBDMS,isomer #5COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C14682.6Semi standard non polar33892256
Persiconin,3TBDMS,isomer #6COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C14683.3Semi standard non polar33892256
Persiconin,3TBDMS,isomer #7COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)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)=C14703.6Semi standard non polar33892256
Persiconin,3TBDMS,isomer #8COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)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)=C14729.8Semi standard non polar33892256
Persiconin,3TBDMS,isomer #9COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)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)=C14699.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Persiconin GC-MS (Non-derivatized) - 70eV, Positivesplash10-096r-9304700000-0a8f27d6a867085d944a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Persiconin GC-MS (3 TMS) - 70eV, Positivesplash10-0059-3331019000-25759aea59aa6889a63c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Persiconin 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 - Persiconin 10V, Positive-QTOFsplash10-02vi-0339800000-b3b9647e09aa4be756992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Persiconin 20V, Positive-QTOFsplash10-014j-0769100000-907257cbc748381285242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Persiconin 40V, Positive-QTOFsplash10-0gi1-0922000000-c95b87d8af6cade434622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Persiconin 10V, Negative-QTOFsplash10-00or-1225900000-8917d3fe4a3152d1fabe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Persiconin 20V, Negative-QTOFsplash10-014j-1398400000-cf8e0cd06aa6d97796842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Persiconin 40V, Negative-QTOFsplash10-00kb-4594000000-086119eb35ad753a30952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Persiconin 10V, Positive-QTOFsplash10-004i-0003900000-92cb2540d180c19618782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Persiconin 20V, Positive-QTOFsplash10-004i-0009000000-079cf0ed45a71423f2f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Persiconin 40V, Positive-QTOFsplash10-01ti-0809000000-654bb365d2a6cd103be52021-09-24Wishart 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 IDFDB016553
KNApSAcK IDC00008301
Chemspider ID24846576
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42608082
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.. .