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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-11 15:05:39 UTC
Update Date2022-03-07 03:18:18 UTC
HMDB IDHMDB0240521
Secondary Accession NumbersNone
Metabolite Identification
Common NameGenistein 7-glucuronide-4'-sulfate
DescriptionGenistein 7-glucuronide-4'-sulfate belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on Genistein 7-glucuronide-4'-sulfate.
Structure
Thumb
Synonyms
ValueSource
Genistein 7-glucuronide-4'-sulfuric acidGenerator
Genistein 7-glucuronide-4'-sulphateGenerator
Genistein 7-glucuronide-4'-sulphuric acidGenerator
Disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylic acidHMDB
Disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulphooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylateHMDB
Disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulphooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylic acidHMDB
Chemical FormulaC21H16Na2O14S
Average Molecular Weight570.38
Monoisotopic Molecular Weight570.00561493
IUPAC Namedisodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylate
Traditional Namedisodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulfooxy)phenyl]chromen-7-yl}oxy)oxane-2-carboxylate
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[H][C@@]1(OC2=CC([O-])=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C21H18O14S.2Na/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31;;/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31);;/q;2*+1/p-2/t16-,17-,18+,19-,21+;;/m0../s1
InChI KeyJZFIWABEFJYNRS-DSGPYVBMSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-5-o-glucuronide
  • 4p-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavanone
  • Hydroxyflavonoid
  • Flavan
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Chromane
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Aryl alkyl ketone
  • Aryl ketone
  • Phenol ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Beta-hydroxy acid
  • Monosaccharide
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Benzenoid
  • Pyran
  • Oxane
  • Ketone
  • Secondary alcohol
  • Acetal
  • Polyol
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxide
  • Aldehyde
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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
logP0.76ALOGPS
logP-1.5ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area232.24 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity135.07 m³·mol⁻¹ChemAxon
Polarizability46.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+208.92230932474
DeepCCS[M-H]-206.52630932474
DeepCCS[M-2H]-239.77230932474
DeepCCS[M+Na]+216.13330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Genistein 7-glucuronide-4'-sulfate[Na+].[Na+].[H][C@@]1(OC2=CC([O-])=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O8421.4Standard polar33892256
Genistein 7-glucuronide-4'-sulfate[Na+].[Na+].[H][C@@]1(OC2=CC([O-])=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O4015.9Standard non polar33892256
Genistein 7-glucuronide-4'-sulfate[Na+].[Na+].[H][C@@]1(OC2=CC([O-])=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O4613.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Genistein 7-glucuronide-4'-sulfate,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O)[C@H]1O4411.5Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O4378.0Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,1TMS,isomer #3C[Si](C)(C)O[C@H]1[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O4415.6Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,1TMS,isomer #4C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)=CC([O-])=C3C2=O)C=C14451.1Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O4337.9Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C4309.5Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O4363.0Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #4C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C4317.1Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O4317.0Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #6C[Si](C)(C)O[C@H]1[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O4360.1Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O[Si](C)(C)C4285.7Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,3TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O4263.3Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,3TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C4249.6Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,3TMS,isomer #4C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C4244.9Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,4TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O[Si](C)(C)C4274.1Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,4TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O[Si](C)(C)C4447.1Standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,4TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O[Si](C)(C)C5138.9Standard polar33892256
Genistein 7-glucuronide-4'-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O)[C@H]1O4646.2Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O4622.9Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O4644.3Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)=CC([O-])=C3C2=O)C=C14730.0Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4778.9Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4767.7Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O4839.3Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C4781.1Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O4815.1Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O4843.5Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O[Si](C)(C)C(C)(C)C4966.1Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4982.8Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4965.8Semi standard non polar33892256
Genistein 7-glucuronide-4'-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C4975.6Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 10V, Positive-QTOFsplash10-00di-0009240000-eaa41949049a829d09ab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 20V, Positive-QTOFsplash10-0089-0019010000-68c82c356bd65d79fda42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 40V, Positive-QTOFsplash10-0a6u-0247950000-5e8c5d8e88dd9350553e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 10V, Negative-QTOFsplash10-014i-0000090000-2b111722e1d81f8dbb4f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 20V, Negative-QTOFsplash10-014i-0000090000-2b111722e1d81f8dbb4f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 40V, Negative-QTOFsplash10-014i-0000090000-2b111722e1d81f8dbb4f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093713
KNApSAcK IDNot Available
Chemspider ID95530994
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71317058
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 ReferencesNot Available