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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:24 UTC
Update Date2022-03-07 02:53:26 UTC
HMDB IDHMDB0032723
Secondary Accession Numbers
  • HMDB32723
Metabolite Identification
Common NameMenadiol disulfate
DescriptionMenadiol disulfate belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Menadiol disulfate.
Structure
Data?1563862297
Synonyms
ValueSource
Menadiol disulfuric acidGenerator
Menadiol disulphateGenerator
Menadiol disulphuric acidGenerator
2-Methyl-1,4-naphthylene bis(hydrogen sulfate)HMDB
2-Methyl-1,4-naphthylene bis(hydrogen sulphate)HMDB
Menadiol sodium sulfate, innHMDB
Menadiol sodium sulphate, innHMDB
[3-Methyl-4-(sulfooxy)naphthalen-1-yl]oxidanesulfonateGenerator
[3-Methyl-4-(sulphooxy)naphthalen-1-yl]oxidanesulphonateGenerator
[3-Methyl-4-(sulphooxy)naphthalen-1-yl]oxidanesulphonic acidGenerator
Chemical FormulaC11H10O8S2
Average Molecular Weight334.322
Monoisotopic Molecular Weight333.981708676
IUPAC Name[2-methyl-4-(sulfooxy)naphthalen-1-yl]oxidanesulfonic acid
Traditional Name[2-methyl-4-(sulfooxy)naphthalen-1-yl]oxidanesulfonic acid
CAS Registry Number29520-22-7
SMILES
CC1=C(OS(O)(=O)=O)C2=CC=CC=C2C(OS(O)(=O)=O)=C1
InChI Identifier
InChI=1S/C11H10O8S2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H,12,13,14)(H,15,16,17)
InChI KeyJYJGXBHAXCGVHV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Arylsulfate
  • Naphthalene
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Solubility0.22 g/LALOGPS
logP-1.4ALOGPS
logP1.92ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.49 m³·mol⁻¹ChemAxon
Polarizability28.77 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]+175.59631661259
DarkChem[M-H]-170.31731661259
DeepCCS[M+H]+172.70930932474
DeepCCS[M-H]-170.35130932474
DeepCCS[M-2H]-204.01830932474
DeepCCS[M+Na]+179.69330932474
AllCCS[M+H]+171.032859911
AllCCS[M+H-H2O]+167.732859911
AllCCS[M+NH4]+174.132859911
AllCCS[M+Na]+175.032859911
AllCCS[M-H]-162.332859911
AllCCS[M+Na-2H]-162.032859911
AllCCS[M+HCOO]-161.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Menadiol disulfateCC1=C(OS(O)(=O)=O)C2=CC=CC=C2C(OS(O)(=O)=O)=C14965.4Standard polar33892256
Menadiol disulfateCC1=C(OS(O)(=O)=O)C2=CC=CC=C2C(OS(O)(=O)=O)=C12294.8Standard non polar33892256
Menadiol disulfateCC1=C(OS(O)(=O)=O)C2=CC=CC=C2C(OS(O)(=O)=O)=C12792.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Menadiol disulfate,1TMS,isomer #1CC1=CC(OS(=O)(=O)O)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C2788.8Semi standard non polar33892256
Menadiol disulfate,1TMS,isomer #1CC1=CC(OS(=O)(=O)O)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C2675.0Standard non polar33892256
Menadiol disulfate,1TMS,isomer #2CC1=CC(OS(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O2773.4Semi standard non polar33892256
Menadiol disulfate,1TMS,isomer #2CC1=CC(OS(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O2716.7Standard non polar33892256
Menadiol disulfate,2TMS,isomer #1CC1=CC(OS(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C2755.7Semi standard non polar33892256
Menadiol disulfate,2TMS,isomer #1CC1=CC(OS(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C2820.5Standard non polar33892256
Menadiol disulfate,1TBDMS,isomer #1CC1=CC(OS(=O)(=O)O)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3044.5Semi standard non polar33892256
Menadiol disulfate,1TBDMS,isomer #1CC1=CC(OS(=O)(=O)O)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2975.3Standard non polar33892256
Menadiol disulfate,1TBDMS,isomer #2CC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O3037.1Semi standard non polar33892256
Menadiol disulfate,1TBDMS,isomer #2CC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O2983.3Standard non polar33892256
Menadiol disulfate,2TBDMS,isomer #1CC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3241.0Semi standard non polar33892256
Menadiol disulfate,2TBDMS,isomer #1CC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3417.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Menadiol disulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1394000000-f134cdc459d7acbb8cc82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Menadiol disulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Menadiol disulfate 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 - Menadiol disulfate 10V, Positive-QTOFsplash10-001i-0019000000-a5a130b9cc505a6171d72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol disulfate 20V, Positive-QTOFsplash10-052r-0394000000-02e2e6e0d0d2a9d6bf752016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol disulfate 40V, Positive-QTOFsplash10-000i-3690000000-363fcdc53fbc7a8ae28a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol disulfate 10V, Negative-QTOFsplash10-001i-0019000000-11b21244e5088b0623ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol disulfate 20V, Negative-QTOFsplash10-0udi-0391000000-c99c0588e4b0c4b8994e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol disulfate 40V, Negative-QTOFsplash10-00e9-4960000000-b583bee5ea0e512f44d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol disulfate 10V, Positive-QTOFsplash10-053r-0098000000-e2a1e086bf97a62c39ff2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol disulfate 20V, Positive-QTOFsplash10-00di-0910000000-eac215fda015ea128cf42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol disulfate 40V, Positive-QTOFsplash10-0a4i-0910000000-ed1931fdcd7b69d6911e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol disulfate 10V, Negative-QTOFsplash10-001i-0009000000-5106c3a98f3e49809ce72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol disulfate 20V, Negative-QTOFsplash10-001j-4009000000-ddbefcc56ddf184f15f62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menadiol disulfate 40V, Negative-QTOFsplash10-0002-9000000000-b427a7756f10c58e23532021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB010684
KNApSAcK IDNot Available
Chemspider ID64257
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71103
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.. .