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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 19:05:07 UTC
Update Date2019-07-23 07:15:17 UTC
HMDB IDHMDB0060876
Secondary Accession Numbers
  • HMDB60876
Metabolite Identification
Common NameThioxanthine monophosphate
DescriptionThioxanthine monophosphate belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Azathioprine is a purine analogue immunosuppressive drug. It is used to prevent rejection following organ transplantation, and to treat a vast array of autoimmune diseases, including rheumatoid arthritis, pemphigus, inflammatory bowel disease, multiple sclerosis, autoimmune hepatitis, atopic dermatitis, myasthenia gravis, neuromyelitis optica or Devic's disease, restrictive lung disease, and others. Thioxanthine monophosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, thioxanthine monophosphate participates in a number of enzymatic reactions. In particular, thioxanthine monophosphate can be biosynthesized from 6-thioinosine-5'-monophosphate; which is catalyzed by the enzyme inosine-5'-monophosphate dehydrogenase 1. In addition, thioxanthine monophosphate and L-glutamine can be converted into 6-thioguanosine monophosphate; which is mediated by the enzyme GMP synthase [glutamine-hydrolyzing]. In humans, thioxanthine monophosphate is involved in mercaptopurine metabolism pathway. Thioxanthine monophosphate is a metabolite of azathioprine.
Structure
Data?1563866117
Synonyms
ValueSource
Thioxanthine monophosphoric acidGenerator
Chemical FormulaC5H5N4O5PS
Average Molecular Weight264.15
Monoisotopic Molecular Weight263.971827449
IUPAC Name[(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxy]phosphonic acid
Traditional Name(2-hydroxy-6-sulfanylpurin-9-yl)oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
OC1=NC2=C(N=CN2OP(O)(O)=O)C(S)=N1
InChI Identifier
InChI=1S/C5H5N4O5PS/c10-5-7-3-2(4(16)8-5)6-1-9(3)14-15(11,12)13/h1H,(H2,11,12,13)(H2,7,8,10,16)
InChI KeyOAOIXPPCQSJBRI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentPurinones
Alternative Parents
Substituents
  • Purinethione
  • Purinone
  • Pyrimidone
  • Pyrimidinethione
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Thiolactam
  • Urea
  • Azacycle
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Process

Naturally occurring process

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
Water Solubility2.64 g/LALOGPS
logP0.65ALOGPS
logP-0.33ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.39ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area130.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.88 m³·mol⁻¹ChemAxon
Polarizability20.45 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]+157.50231661259
DarkChem[M-H]-151.33531661259
DeepCCS[M+H]+144.48830932474
DeepCCS[M-H]-142.09230932474
DeepCCS[M-2H]-175.46230932474
DeepCCS[M+Na]+150.430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thioxanthine monophosphateOC1=NC2=C(N=CN2OP(O)(O)=O)C(S)=N13408.4Standard polar33892256
Thioxanthine monophosphateOC1=NC2=C(N=CN2OP(O)(O)=O)C(S)=N12215.9Standard non polar33892256
Thioxanthine monophosphateOC1=NC2=C(N=CN2OP(O)(O)=O)C(S)=N12627.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thioxanthine monophosphate,1TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O)O)C2=N12629.2Semi standard non polar33892256
Thioxanthine monophosphate,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)ON1C=NC2=C(S)N=C(O)N=C212728.3Semi standard non polar33892256
Thioxanthine monophosphate,1TMS,isomer #3C[Si](C)(C)SC1=NC(O)=NC2=C1N=CN2OP(=O)(O)O2627.5Semi standard non polar33892256
Thioxanthine monophosphate,2TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O)O[Si](C)(C)C)C2=N12610.6Semi standard non polar33892256
Thioxanthine monophosphate,2TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O)O[Si](C)(C)C)C2=N12612.5Standard non polar33892256
Thioxanthine monophosphate,2TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O)O[Si](C)(C)C)C2=N13180.1Standard polar33892256
Thioxanthine monophosphate,2TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN(OP(=O)(O)O)C2=N12439.4Semi standard non polar33892256
Thioxanthine monophosphate,2TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN(OP(=O)(O)O)C2=N12797.0Standard non polar33892256
Thioxanthine monophosphate,2TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN(OP(=O)(O)O)C2=N13649.9Standard polar33892256
Thioxanthine monophosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(ON1C=NC2=C(S)N=C(O)N=C21)O[Si](C)(C)C2755.9Semi standard non polar33892256
Thioxanthine monophosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(ON1C=NC2=C(S)N=C(O)N=C21)O[Si](C)(C)C2641.2Standard non polar33892256
Thioxanthine monophosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(ON1C=NC2=C(S)N=C(O)N=C21)O[Si](C)(C)C3086.4Standard polar33892256
Thioxanthine monophosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)ON1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C212581.9Semi standard non polar33892256
Thioxanthine monophosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)ON1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C212822.6Standard non polar33892256
Thioxanthine monophosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)ON1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C213363.4Standard polar33892256
Thioxanthine monophosphate,3TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2=N12643.6Semi standard non polar33892256
Thioxanthine monophosphate,3TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2=N12700.1Standard non polar33892256
Thioxanthine monophosphate,3TMS,isomer #1C[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2=N12975.3Standard polar33892256
Thioxanthine monophosphate,3TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN(OP(=O)(O)O[Si](C)(C)C)C2=N12460.2Semi standard non polar33892256
Thioxanthine monophosphate,3TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN(OP(=O)(O)O[Si](C)(C)C)C2=N12833.3Standard non polar33892256
Thioxanthine monophosphate,3TMS,isomer #2C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN(OP(=O)(O)O[Si](C)(C)C)C2=N13304.4Standard polar33892256
Thioxanthine monophosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(ON1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21)O[Si](C)(C)C2566.7Semi standard non polar33892256
Thioxanthine monophosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(ON1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21)O[Si](C)(C)C2844.7Standard non polar33892256
Thioxanthine monophosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(ON1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21)O[Si](C)(C)C3062.2Standard polar33892256
Thioxanthine monophosphate,4TMS,isomer #1C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2=N12569.3Semi standard non polar33892256
Thioxanthine monophosphate,4TMS,isomer #1C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2=N12811.2Standard non polar33892256
Thioxanthine monophosphate,4TMS,isomer #1C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2=N13026.8Standard polar33892256
Thioxanthine monophosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O)O)C2=N12872.5Semi standard non polar33892256
Thioxanthine monophosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)ON1C=NC2=C(S)N=C(O)N=C213018.6Semi standard non polar33892256
Thioxanthine monophosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC1=NC(O)=NC2=C1N=CN2OP(=O)(O)O2879.5Semi standard non polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2=N13057.6Semi standard non polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2=N13050.8Standard non polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2=N13369.5Standard polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN(OP(=O)(O)O)C2=N12885.5Semi standard non polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN(OP(=O)(O)O)C2=N13251.9Standard non polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN(OP(=O)(O)O)C2=N13684.1Standard polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(ON1C=NC2=C(S)N=C(O)N=C21)O[Si](C)(C)C(C)(C)C3249.6Semi standard non polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(ON1C=NC2=C(S)N=C(O)N=C21)O[Si](C)(C)C(C)(C)C3055.3Standard non polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(ON1C=NC2=C(S)N=C(O)N=C21)O[Si](C)(C)C(C)(C)C3271.6Standard polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)ON1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C213038.9Semi standard non polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)ON1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C213255.6Standard non polar33892256
Thioxanthine monophosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)ON1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C213530.4Standard polar33892256
Thioxanthine monophosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=N13179.3Semi standard non polar33892256
Thioxanthine monophosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=N13303.4Standard non polar33892256
Thioxanthine monophosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=N13251.7Standard polar33892256
Thioxanthine monophosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2=N13062.2Semi standard non polar33892256
Thioxanthine monophosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2=N13446.2Standard non polar33892256
Thioxanthine monophosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2=N13519.9Standard polar33892256
Thioxanthine monophosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(ON1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21)O[Si](C)(C)C(C)(C)C3185.4Semi standard non polar33892256
Thioxanthine monophosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(ON1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21)O[Si](C)(C)C(C)(C)C3452.1Standard non polar33892256
Thioxanthine monophosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(ON1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21)O[Si](C)(C)C(C)(C)C3368.0Standard polar33892256
Thioxanthine monophosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=N13270.4Semi standard non polar33892256
Thioxanthine monophosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=N13552.4Standard non polar33892256
Thioxanthine monophosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=N13386.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thioxanthine monophosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioxanthine monophosphate 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 - Thioxanthine monophosphate 10V, Positive-QTOFsplash10-03dj-3390000000-c86a8972543f2f01bebe2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioxanthine monophosphate 20V, Positive-QTOFsplash10-014i-2900000000-bf7993ddaf6d5cc1af412019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioxanthine monophosphate 40V, Positive-QTOFsplash10-0a4i-9700000000-3c7676cd366fedbcd2ea2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioxanthine monophosphate 10V, Negative-QTOFsplash10-02t9-1920000000-90ecd37f17dff2f5d5c12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioxanthine monophosphate 20V, Negative-QTOFsplash10-00o0-7900000000-d6ad2703f2602de4b5cd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioxanthine monophosphate 40V, Negative-QTOFsplash10-002f-9600000000-5cad8c13816f01b2ed272019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioxanthine monophosphate 10V, Positive-QTOFsplash10-03di-0090000000-4940101790e00c2feb8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioxanthine monophosphate 20V, Positive-QTOFsplash10-03di-0390000000-6b748f8955cb56aceaf22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioxanthine monophosphate 40V, Positive-QTOFsplash10-0f9i-0900000000-845a3eaa845225834ec52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioxanthine monophosphate 10V, Negative-QTOFsplash10-03di-0090000000-dbd90aa7181ddd1eff112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioxanthine monophosphate 20V, Negative-QTOFsplash10-004i-9010000000-5bf27b92a462f94587612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioxanthine monophosphate 40V, Negative-QTOFsplash10-004i-9010000000-7b238c7833b6baa499cf2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57322338
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