Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:14 UTC
Update Date2022-03-07 02:52:42 UTC
HMDB IDHMDB0030821
Secondary Accession Numbers
  • HMDB30821
Metabolite Identification
Common NameCichoriin
DescriptionCichoriin belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Cichoriin is found, on average, in the highest concentration within chicories (Cichorium intybus). Cichoriin has also been detected, but not quantified in, green vegetables. This could make cichoriin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cichoriin.
Structure
Data?1563862043
Synonyms
ValueSource
6-HydroxyskimminHMDB
CichoriosideHMDB
Chemical FormulaC15H16O9
Average Molecular Weight340.2821
Monoisotopic Molecular Weight340.07943211
IUPAC Name6-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
Traditional Name6-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
CAS Registry Number531-58-8
SMILES
OCC1OC(OC2=C(O)C=C3C=CC(=O)OC3=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2
InChI KeyWNBCMONIPIJTSB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassCoumarin glycosides
Direct ParentCoumarin glycosides
Alternative Parents
Substituents
  • Coumarin o-glycoside
  • Coumarin-7-o-glycoside
  • Phenolic glycoside
  • Hydroxycoumarin
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monosaccharide
  • Benzenoid
  • Pyran
  • Oxane
  • Heteroaromatic compound
  • Secondary alcohol
  • Lactone
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • 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 Point213 - 214 °CNot Available
Boiling Point697.70 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility206000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-2.450 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.8 g/LALOGPS
logP-0.54ALOGPS
logP-1.1ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.69ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.65 m³·mol⁻¹ChemAxon
Polarizability31.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+177.7531661259
DarkChem[M-H]-177.09631661259
DeepCCS[M+H]+177.42230932474
DeepCCS[M-H]-175.06430932474
DeepCCS[M-2H]-209.11130932474
DeepCCS[M+Na]+184.33830932474
AllCCS[M+H]+177.432859911
AllCCS[M+H-H2O]+174.332859911
AllCCS[M+NH4]+180.332859911
AllCCS[M+Na]+181.232859911
AllCCS[M-H]-174.432859911
AllCCS[M+Na-2H]-174.132859911
AllCCS[M+HCOO]-173.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CichoriinOCC1OC(OC2=C(O)C=C3C=CC(=O)OC3=C2)C(O)C(O)C1O4326.6Standard polar33892256
CichoriinOCC1OC(OC2=C(O)C=C3C=CC(=O)OC3=C2)C(O)C(O)C1O3236.0Standard non polar33892256
CichoriinOCC1OC(OC2=C(O)C=C3C=CC(=O)OC3=C2)C(O)C(O)C1O3381.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cichoriin,1TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C(O)C1O3286.2Semi standard non polar33892256
Cichoriin,1TMS,isomer #2C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)OC(=O)C=C23352.6Semi standard non polar33892256
Cichoriin,1TMS,isomer #3C[Si](C)(C)OC1C(OC2=CC3=C(C=CC(=O)O3)C=C2O)OC(CO)C(O)C1O3297.5Semi standard non polar33892256
Cichoriin,1TMS,isomer #4C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C1O3283.9Semi standard non polar33892256
Cichoriin,1TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C1O3296.0Semi standard non polar33892256
Cichoriin,2TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C)C(O)C(O)C1O3207.2Semi standard non polar33892256
Cichoriin,2TMS,isomer #10C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C1O[Si](C)(C)C3170.8Semi standard non polar33892256
Cichoriin,2TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C)C(O)C1O3201.7Semi standard non polar33892256
Cichoriin,2TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C(O[Si](C)(C)C)C1O3225.9Semi standard non polar33892256
Cichoriin,2TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C(O)C1O[Si](C)(C)C3199.5Semi standard non polar33892256
Cichoriin,2TMS,isomer #5C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)OC(=O)C=C23203.2Semi standard non polar33892256
Cichoriin,2TMS,isomer #6C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)OC(=O)C=C23220.9Semi standard non polar33892256
Cichoriin,2TMS,isomer #7C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)OC(=O)C=C23194.6Semi standard non polar33892256
Cichoriin,2TMS,isomer #8C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C)C1O3180.0Semi standard non polar33892256
Cichoriin,2TMS,isomer #9C[Si](C)(C)OC1C(OC2=CC3=C(C=CC(=O)O3)C=C2O)OC(CO)C(O)C1O[Si](C)(C)C3186.4Semi standard non polar33892256
Cichoriin,3TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3123.3Semi standard non polar33892256
Cichoriin,3TMS,isomer #10C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3130.0Semi standard non polar33892256
Cichoriin,3TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3151.8Semi standard non polar33892256
Cichoriin,3TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3133.9Semi standard non polar33892256
Cichoriin,3TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3142.8Semi standard non polar33892256
Cichoriin,3TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3168.8Semi standard non polar33892256
Cichoriin,3TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3147.2Semi standard non polar33892256
Cichoriin,3TMS,isomer #7C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)OC(=O)C=C23140.0Semi standard non polar33892256
Cichoriin,3TMS,isomer #8C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)OC(=O)C=C23140.0Semi standard non polar33892256
Cichoriin,3TMS,isomer #9C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC(=O)C=C23140.5Semi standard non polar33892256
Cichoriin,4TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3106.4Semi standard non polar33892256
Cichoriin,4TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3136.4Semi standard non polar33892256
Cichoriin,4TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3103.3Semi standard non polar33892256
Cichoriin,4TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3140.4Semi standard non polar33892256
Cichoriin,4TMS,isomer #5C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC(=O)C=C23121.4Semi standard non polar33892256
Cichoriin,5TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3147.7Semi standard non polar33892256
Cichoriin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C(O)C1O3563.5Semi standard non polar33892256
Cichoriin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)OC(=O)C=C23587.4Semi standard non polar33892256
Cichoriin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=CC(=O)O3)C=C2O)OC(CO)C(O)C1O3581.6Semi standard non polar33892256
Cichoriin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C1O3575.9Semi standard non polar33892256
Cichoriin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C1O3574.0Semi standard non polar33892256
Cichoriin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3741.2Semi standard non polar33892256
Cichoriin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C1O[Si](C)(C)C(C)(C)C3739.3Semi standard non polar33892256
Cichoriin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3740.6Semi standard non polar33892256
Cichoriin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3765.5Semi standard non polar33892256
Cichoriin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3748.9Semi standard non polar33892256
Cichoriin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)OC(=O)C=C23760.8Semi standard non polar33892256
Cichoriin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)OC(=O)C=C23783.9Semi standard non polar33892256
Cichoriin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)OC(=O)C=C23750.8Semi standard non polar33892256
Cichoriin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C1O3741.6Semi standard non polar33892256
Cichoriin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=CC(=O)O3)C=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3752.6Semi standard non polar33892256
Cichoriin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3891.8Semi standard non polar33892256
Cichoriin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3915.4Semi standard non polar33892256
Cichoriin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3933.9Semi standard non polar33892256
Cichoriin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3913.0Semi standard non polar33892256
Cichoriin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3909.7Semi standard non polar33892256
Cichoriin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3936.6Semi standard non polar33892256
Cichoriin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3932.0Semi standard non polar33892256
Cichoriin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)OC(=O)C=C23926.0Semi standard non polar33892256
Cichoriin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)OC(=O)C=C23928.7Semi standard non polar33892256
Cichoriin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)OC(=O)C=C23937.5Semi standard non polar33892256
Cichoriin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[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)C1O4057.2Semi standard non polar33892256
Cichoriin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4091.4Semi standard non polar33892256
Cichoriin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4067.4Semi standard non polar33892256
Cichoriin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4102.7Semi standard non polar33892256
Cichoriin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)OC(=O)C=C24053.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cichoriin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6936000000-3189ea8a0aabc709aeeb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cichoriin GC-MS (4 TMS) - 70eV, Positivesplash10-03di-2353029000-f90429c99944a173ba082017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cichoriin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cichoriin 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 - Cichoriin 10V, Positive-QTOFsplash10-004l-0906000000-f762a68df017c1e2cf1b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cichoriin 20V, Positive-QTOFsplash10-004i-0900000000-fb12040f73f72a76812c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cichoriin 40V, Positive-QTOFsplash10-03g0-1900000000-2fbb8c50f201999f6a462015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cichoriin 10V, Negative-QTOFsplash10-002r-1729000000-89269076594cc9193b202015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cichoriin 20V, Negative-QTOFsplash10-004i-1911000000-f1a95af0387b6dde5f7c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cichoriin 40V, Negative-QTOFsplash10-003r-2900000000-d654c6d1bd26299bd5e42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cichoriin 10V, Positive-QTOFsplash10-002f-0309000000-7684d5d21391172250be2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cichoriin 20V, Positive-QTOFsplash10-004i-1933000000-ec0486672b0ede4e73742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cichoriin 40V, Positive-QTOFsplash10-004i-6940000000-c10070d68baed2c2b5672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cichoriin 10V, Negative-QTOFsplash10-000i-0109000000-3d14bcc6eb929d3218362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cichoriin 20V, Negative-QTOFsplash10-004i-2924000000-9461161dbf99995329962021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cichoriin 40V, Negative-QTOFsplash10-00fs-1900000000-3c148183cdf12f6071e22021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB002777
KNApSAcK IDC00002458
Chemspider ID4265025
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5088914
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1588631
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.. .

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Cichoriin → 3,4,5-trihydroxy-6-[(2-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-6-yl)oxy]oxane-2-carboxylic aciddetails