Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:35 UTC
Update Date2022-03-07 02:52:44 UTC
HMDB IDHMDB0030884
Secondary Accession Numbers
  • HMDB30884
Metabolite Identification
Common NameRutarin
DescriptionRutarin, also known as campesenin, 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. Based on a literature review very few articles have been published on Rutarin.
Structure
Data?1563862052
Synonyms
ValueSource
CampeseninHMDB
Chemical FormulaC20H24O10
Average Molecular Weight424.3986
Monoisotopic Molecular Weight424.136946988
IUPAC Name2-(2-hydroxypropan-2-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-7-one
Traditional Name2-(2-hydroxypropan-2-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H-furo[3,2-g]chromen-7-one
CAS Registry Number20320-81-4
SMILES
CC(C)(O)C1CC2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C1OC(=O)C=CC1=C2
InChI Identifier
InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3
InChI KeyJWWFVRMFYKPZNE-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-8-o-glycoside
  • Phenolic glycoside
  • Furanocoumarin
  • Linear furanocoumarin
  • Psoralen
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Pyran
  • Tertiary alcohol
  • Heteroaromatic compound
  • Lactone
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Polyol
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point145 - 148 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.81 g/LALOGPS
logP-0.51ALOGPS
logP-0.84ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity100.47 m³·mol⁻¹ChemAxon
Polarizability41.71 ųChemAxon
Number of Rings4ChemAxon
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]+196.15231661259
DarkChem[M-H]-193.4631661259
DeepCCS[M+H]+195.86330932474
DeepCCS[M-H]-193.50530932474
DeepCCS[M-2H]-227.40730932474
DeepCCS[M+Na]+202.62530932474
AllCCS[M+H]+197.632859911
AllCCS[M+H-H2O]+195.232859911
AllCCS[M+NH4]+199.932859911
AllCCS[M+Na]+200.632859911
AllCCS[M-H]-197.632859911
AllCCS[M+Na-2H]-198.032859911
AllCCS[M+HCOO]-198.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RutarinCC(C)(O)C1CC2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C1OC(=O)C=CC1=C24008.8Standard polar33892256
RutarinCC(C)(O)C1CC2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C1OC(=O)C=CC1=C23446.7Standard non polar33892256
RutarinCC(C)(O)C1CC2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C1OC(=O)C=CC1=C23824.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Rutarin,1TMS,isomer #1CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)=C2O13692.3Semi standard non polar33892256
Rutarin,1TMS,isomer #2CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C2O13597.5Semi standard non polar33892256
Rutarin,1TMS,isomer #3CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C2O13596.2Semi standard non polar33892256
Rutarin,1TMS,isomer #4CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C2O13611.6Semi standard non polar33892256
Rutarin,1TMS,isomer #5CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C2O13592.6Semi standard non polar33892256
Rutarin,2TMS,isomer #1CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C2O13598.9Semi standard non polar33892256
Rutarin,2TMS,isomer #10CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O13533.1Semi standard non polar33892256
Rutarin,2TMS,isomer #2CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C2O13591.1Semi standard non polar33892256
Rutarin,2TMS,isomer #3CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C2O13621.6Semi standard non polar33892256
Rutarin,2TMS,isomer #4CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C2O13581.2Semi standard non polar33892256
Rutarin,2TMS,isomer #5CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C2O13519.8Semi standard non polar33892256
Rutarin,2TMS,isomer #6CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C2O13536.3Semi standard non polar33892256
Rutarin,2TMS,isomer #7CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C2O13508.1Semi standard non polar33892256
Rutarin,2TMS,isomer #8CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O13526.7Semi standard non polar33892256
Rutarin,2TMS,isomer #9CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O13519.1Semi standard non polar33892256
Rutarin,3TMS,isomer #1CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C2O13533.0Semi standard non polar33892256
Rutarin,3TMS,isomer #10CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O13478.2Semi standard non polar33892256
Rutarin,3TMS,isomer #2CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C2O13555.3Semi standard non polar33892256
Rutarin,3TMS,isomer #3CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C2O13527.4Semi standard non polar33892256
Rutarin,3TMS,isomer #4CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O13546.8Semi standard non polar33892256
Rutarin,3TMS,isomer #5CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O13543.2Semi standard non polar33892256
Rutarin,3TMS,isomer #6CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O13548.9Semi standard non polar33892256
Rutarin,3TMS,isomer #7CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O13478.3Semi standard non polar33892256
Rutarin,3TMS,isomer #8CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O13480.3Semi standard non polar33892256
Rutarin,3TMS,isomer #9CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O13471.6Semi standard non polar33892256
Rutarin,4TMS,isomer #1CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O13527.1Semi standard non polar33892256
Rutarin,4TMS,isomer #2CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O13527.5Semi standard non polar33892256
Rutarin,4TMS,isomer #3CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O13512.4Semi standard non polar33892256
Rutarin,4TMS,isomer #4CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O13510.1Semi standard non polar33892256
Rutarin,4TMS,isomer #5CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O13458.2Semi standard non polar33892256
Rutarin,5TMS,isomer #1CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O13507.2Semi standard non polar33892256
Rutarin,1TBDMS,isomer #1CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)=C2O13927.2Semi standard non polar33892256
Rutarin,1TBDMS,isomer #2CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C2O13814.7Semi standard non polar33892256
Rutarin,1TBDMS,isomer #3CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O13840.3Semi standard non polar33892256
Rutarin,1TBDMS,isomer #4CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O13849.6Semi standard non polar33892256
Rutarin,1TBDMS,isomer #5CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O13832.2Semi standard non polar33892256
Rutarin,2TBDMS,isomer #1CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C2O14039.2Semi standard non polar33892256
Rutarin,2TBDMS,isomer #10CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O13999.5Semi standard non polar33892256
Rutarin,2TBDMS,isomer #2CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O14076.7Semi standard non polar33892256
Rutarin,2TBDMS,isomer #3CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O14085.4Semi standard non polar33892256
Rutarin,2TBDMS,isomer #4CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O14063.0Semi standard non polar33892256
Rutarin,2TBDMS,isomer #5CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O13961.8Semi standard non polar33892256
Rutarin,2TBDMS,isomer #6CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O13980.1Semi standard non polar33892256
Rutarin,2TBDMS,isomer #7CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O13951.5Semi standard non polar33892256
Rutarin,2TBDMS,isomer #8CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O13995.7Semi standard non polar33892256
Rutarin,2TBDMS,isomer #9CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O13992.2Semi standard non polar33892256
Rutarin,3TBDMS,isomer #1CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O14188.8Semi standard non polar33892256
Rutarin,3TBDMS,isomer #10CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O14108.3Semi standard non polar33892256
Rutarin,3TBDMS,isomer #2CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O14226.4Semi standard non polar33892256
Rutarin,3TBDMS,isomer #3CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O14163.0Semi standard non polar33892256
Rutarin,3TBDMS,isomer #4CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O14218.4Semi standard non polar33892256
Rutarin,3TBDMS,isomer #5CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O14213.3Semi standard non polar33892256
Rutarin,3TBDMS,isomer #6CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O14218.5Semi standard non polar33892256
Rutarin,3TBDMS,isomer #7CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(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)C3O)=C2O14123.2Semi standard non polar33892256
Rutarin,3TBDMS,isomer #8CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O14130.6Semi standard non polar33892256
Rutarin,3TBDMS,isomer #9CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O14103.9Semi standard non polar33892256
Rutarin,4TBDMS,isomer #1CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(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)C3O)=C2O14362.6Semi standard non polar33892256
Rutarin,4TBDMS,isomer #2CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O14367.5Semi standard non polar33892256
Rutarin,4TBDMS,isomer #3CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O14336.3Semi standard non polar33892256
Rutarin,4TBDMS,isomer #4CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O14341.5Semi standard non polar33892256
Rutarin,4TBDMS,isomer #5CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(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)C3O[Si](C)(C)C(C)(C)C)=C2O14273.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rutarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9217200000-6271b36013f03e6192d52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rutarin GC-MS (3 TMS) - 70eV, Positivesplash10-004i-4532049000-0c55904b142a36d025382017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rutarin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rutarin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rutarin GC-MS (TBDMS_3_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rutarin GC-MS ("Rutarin,3TBDMS,#3" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 10V, Positive-QTOFsplash10-08i1-0192600000-44b366d346cdae33290c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 20V, Positive-QTOFsplash10-01ot-0190000000-ede127f2ab04b0cc8ebd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 40V, Positive-QTOFsplash10-0007-2791000000-686712f097e87028916b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 10V, Negative-QTOFsplash10-0229-2263900000-ce9c3024101e04069e742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 20V, Negative-QTOFsplash10-03di-0291100000-f801f4b3ba6d35ce61662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 40V, Negative-QTOFsplash10-0296-4390000000-8189c4f1a62f12abe4fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 10V, Negative-QTOFsplash10-00di-0000900000-d73bdd2584c9944948a32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 20V, Negative-QTOFsplash10-074i-2097600000-4ca1c5401adaf97dc4eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 40V, Negative-QTOFsplash10-0ufu-1390000000-29e14eb691ada8923ed12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 10V, Positive-QTOFsplash10-03dj-0090000000-6c91306414000e5b9fb72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 20V, Positive-QTOFsplash10-03dj-0090000000-0f771d481758ed300a9c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rutarin 40V, Positive-QTOFsplash10-0m2a-5498000000-4eff7783612e785466452021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB002847
KNApSAcK IDC00002496
Chemspider ID4305420
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5131188
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.. .

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
Rutarin → 6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Rutarin → 6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Rutarin → 6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Rutarin → 3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylic aciddetails
Rutarin → 3,4,5-trihydroxy-6-{[2-(7-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-2-yl)propan-2-yl]oxy}oxane-2-carboxylic aciddetails