Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:55 UTC
HMDB IDHMDB0015276
Secondary Accession Numbers
  • HMDB15276
Metabolite Identification
Common NameSulfoxone
DescriptionSulfoxone is only found in individuals that have used or taken this drug. It is a water-soluble sulfone used as an antileprosy drug. It has been used with limited success in the treatment of dermatitis herpetiformis. Sulfoxone is a competitive inhibitor of bacterial enzyme dihydropteroate synthetase. The normal substrate for the enzyme, para-aminobenzoic acid (PABA) cannot bind as usual. The inhibited reaction is necessary in these organisms for the synthesis of folic acid.
Structure
Data?1582753278
Synonyms
ValueSource
SulphoxoneGenerator
Sodium aldesulphoneHMDB
Sodium sulfoxoneHMDB
DiasoneHMDB
Sulfoxone sodiumHMDB
Aldesulfon sodiumHMDB
Sulfoxone, disodium saltHMDB
[(4-{4-[(sulfinomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinateHMDB
[(4-{4-[(sulphinomethyl)amino]benzenesulphonyl}phenyl)amino]methanesulphinateHMDB
[(4-{4-[(sulphinomethyl)amino]benzenesulphonyl}phenyl)amino]methanesulphinic acidHMDB
SulfoxoneMeSH
Chemical FormulaC14H16N2O6S3
Average Molecular Weight404.482
Monoisotopic Molecular Weight404.017048324
IUPAC Name[(4-{4-[(sulfinomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinic acid
Traditional Namesulfoxone
CAS Registry Number144-75-2
SMILES
OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1
InChI Identifier
InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)
InChI KeyNEDPPCHNEOMTJV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonyl compounds
Direct ParentBenzenesulfonyl compounds
Alternative Parents
Substituents
  • Benzenesulfonyl group
  • Phenylalkylamine
  • Secondary aliphatic/aromatic amine
  • Sulfinic acid
  • Sulfone
  • Sulfonyl
  • Alkanesulfinic acid
  • Alkanesulfinic acid or derivatives
  • Sulfinic acid derivative
  • Secondary amine
  • Organic oxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.63 g/LNot Available
LogP-2.8Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.63 g/LALOGPS
logP1.38ALOGPS
logP-1ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)-0.056ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.8 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity96.95 m³·mol⁻¹ChemAxon
Polarizability38.81 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]+193.88931661259
DarkChem[M-H]-188.64231661259
DeepCCS[M+H]+187.96930932474
DeepCCS[M-H]-185.61130932474
DeepCCS[M-2H]-219.02930932474
DeepCCS[M+Na]+194.25730932474
AllCCS[M+H]+186.232859911
AllCCS[M+H-H2O]+183.832859911
AllCCS[M+NH4]+188.332859911
AllCCS[M+Na]+188.932859911
AllCCS[M-H]-177.332859911
AllCCS[M+Na-2H]-177.532859911
AllCCS[M+HCOO]-177.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulfoxoneOS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C16183.2Standard polar33892256
SulfoxoneOS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C13881.1Standard non polar33892256
SulfoxoneOS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C14117.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sulfoxone,1TMS,isomer #1C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C14174.7Semi standard non polar33892256
Sulfoxone,1TMS,isomer #1C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C14834.0Standard non polar33892256
Sulfoxone,1TMS,isomer #1C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C15502.9Standard polar33892256
Sulfoxone,1TMS,isomer #2C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C14077.0Semi standard non polar33892256
Sulfoxone,1TMS,isomer #2C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C14709.5Standard non polar33892256
Sulfoxone,1TMS,isomer #2C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C15391.7Standard polar33892256
Sulfoxone,2TMS,isomer #1C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C)C=C2)C=C14228.1Semi standard non polar33892256
Sulfoxone,2TMS,isomer #1C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C)C=C2)C=C15256.9Standard non polar33892256
Sulfoxone,2TMS,isomer #1C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C)C=C2)C=C14904.5Standard polar33892256
Sulfoxone,2TMS,isomer #2C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C4119.0Semi standard non polar33892256
Sulfoxone,2TMS,isomer #2C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C4920.9Standard non polar33892256
Sulfoxone,2TMS,isomer #2C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C4854.1Standard polar33892256
Sulfoxone,2TMS,isomer #3C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C14140.5Semi standard non polar33892256
Sulfoxone,2TMS,isomer #3C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C15076.4Standard non polar33892256
Sulfoxone,2TMS,isomer #3C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C14829.5Standard polar33892256
Sulfoxone,2TMS,isomer #4C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C14019.8Semi standard non polar33892256
Sulfoxone,2TMS,isomer #4C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C14947.2Standard non polar33892256
Sulfoxone,2TMS,isomer #4C[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C14755.6Standard polar33892256
Sulfoxone,3TMS,isomer #1C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C14094.3Semi standard non polar33892256
Sulfoxone,3TMS,isomer #1C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C15207.4Standard non polar33892256
Sulfoxone,3TMS,isomer #1C[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C14361.9Standard polar33892256
Sulfoxone,3TMS,isomer #2C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C3976.3Semi standard non polar33892256
Sulfoxone,3TMS,isomer #2C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C5077.5Standard non polar33892256
Sulfoxone,3TMS,isomer #2C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C4323.5Standard polar33892256
Sulfoxone,4TMS,isomer #1C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C3897.3Semi standard non polar33892256
Sulfoxone,4TMS,isomer #1C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C5120.5Standard non polar33892256
Sulfoxone,4TMS,isomer #1C[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C3942.9Standard polar33892256
Sulfoxone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C14423.5Semi standard non polar33892256
Sulfoxone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C15162.4Standard non polar33892256
Sulfoxone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C15319.8Standard polar33892256
Sulfoxone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C14368.1Semi standard non polar33892256
Sulfoxone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C14982.6Standard non polar33892256
Sulfoxone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C15271.1Standard polar33892256
Sulfoxone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C(C)(C)C)C=C2)C=C14726.4Semi standard non polar33892256
Sulfoxone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C(C)(C)C)C=C2)C=C15830.8Standard non polar33892256
Sulfoxone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O[Si](C)(C)C(C)(C)C)C=C2)C=C14737.2Standard polar33892256
Sulfoxone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C(C)(C)C4662.7Semi standard non polar33892256
Sulfoxone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C(C)(C)C5466.5Standard non polar33892256
Sulfoxone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(NCS(=O)O)C=C2)C=C1)[Si](C)(C)C(C)(C)C4716.9Standard polar33892256
Sulfoxone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C14677.8Semi standard non polar33892256
Sulfoxone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C15612.2Standard non polar33892256
Sulfoxone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C14706.3Standard polar33892256
Sulfoxone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C14602.8Semi standard non polar33892256
Sulfoxone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C15437.8Standard non polar33892256
Sulfoxone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CS(=O)O)C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C14685.9Standard polar33892256
Sulfoxone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C14837.7Semi standard non polar33892256
Sulfoxone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C15950.9Standard non polar33892256
Sulfoxone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CNC1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C14374.3Standard polar33892256
Sulfoxone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C4785.6Semi standard non polar33892256
Sulfoxone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C5780.7Standard non polar33892256
Sulfoxone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C4349.8Standard polar33892256
Sulfoxone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C4860.0Semi standard non polar33892256
Sulfoxone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C6003.6Standard non polar33892256
Sulfoxone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CN(C1=CC=C(S(=O)(=O)C2=CC=C(N(CS(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C4100.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfoxone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0942000000-fa144ba1d91da00af91a2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfoxone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfoxone 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 - Sulfoxone 10V, Positive-QTOFsplash10-0a4i-0002900000-b79ac654dccbe6452a6d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfoxone 20V, Positive-QTOFsplash10-01p9-2139100000-282920b406e9a1d6fec72017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfoxone 40V, Positive-QTOFsplash10-0c04-4952000000-0f1951a3a6edae661ff22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfoxone 10V, Negative-QTOFsplash10-0ik9-9013500000-8e2e9c226813b184bbfb2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfoxone 20V, Negative-QTOFsplash10-03di-9001000000-63863cc52af9ddaa21ce2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfoxone 40V, Negative-QTOFsplash10-03di-9200000000-6aaeba4f6749f08ec3072017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfoxone 10V, Positive-QTOFsplash10-0a4r-0005900000-fc5cdc283053918210f12021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfoxone 20V, Positive-QTOFsplash10-0f79-0309200000-4579974264d964f0e0322021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfoxone 40V, Positive-QTOFsplash10-0zfr-1947000000-cf7345cbebdb06956d3d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfoxone 10V, Negative-QTOFsplash10-0udi-0000900000-096ab467463498ad01e32021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfoxone 20V, Negative-QTOFsplash10-0udr-0038900000-c5d13555dcabbbbfd39e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfoxone 40V, Negative-QTOFsplash10-03e9-7394100000-2b9b6fbb112cb6c389472021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01145 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01145 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01145
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5158
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfoxone
METLIN IDNot Available
PubChem Compound5351
PDB IDNot Available
ChEBI ID553043
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