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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:42:17 UTC
Update Date2022-03-07 02:57:12 UTC
HMDB IDHMDB0041778
Secondary Accession Numbers
  • HMDB41778
Metabolite Identification
Common NameTectorigenin 7-sulfate
DescriptionTectorigenin 7-sulfate belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on Tectorigenin 7-sulfate.
Structure
Data?1563863702
Synonyms
ValueSource
Tectorigenin 7-sulfuric acidGenerator
Tectorigenin 7-sulphateGenerator
Tectorigenin 7-sulphuric acidGenerator
[5-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxidanesulfonateHMDB
[5-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxidanesulphonateHMDB
[5-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxidanesulphonic acidHMDB
Chemical FormulaC16H12O9S
Average Molecular Weight380.326
Monoisotopic Molecular Weight380.020202672
IUPAC Name[5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid
Traditional Name[5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OS(O)(=O)=O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C16H12O9S/c1-23-16-12(25-26(20,21)22)6-11-13(15(16)19)14(18)10(7-24-11)8-2-4-9(17)5-3-8/h2-7,17,19H,1H3,(H,20,21,22)
InChI KeyKUJUUJDSDSCNMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Hydroxyisoflavonoid
  • Isoflavone
  • Chromone
  • Arylsulfate
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Sulfuric acid monoester
  • Sulfate-ester
  • Benzenoid
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.32 g/LALOGPS
logP0.96ALOGPS
logP2.44ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.59 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.14 m³·mol⁻¹ChemAxon
Polarizability35.21 ųChemAxon
Number of Rings3ChemAxon
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]+187.22431661259
DarkChem[M-H]-189.08131661259
DeepCCS[M+H]+185.35630932474
DeepCCS[M-H]-182.99830932474
DeepCCS[M-2H]-217.13430932474
DeepCCS[M+Na]+192.33130932474
AllCCS[M+H]+184.232859911
AllCCS[M+H-H2O]+181.132859911
AllCCS[M+NH4]+187.032859911
AllCCS[M+Na]+187.832859911
AllCCS[M-H]-179.832859911
AllCCS[M+Na-2H]-179.432859911
AllCCS[M+HCOO]-179.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tectorigenin 7-sulfateCOC1=C(OS(O)(=O)=O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C15443.4Standard polar33892256
Tectorigenin 7-sulfateCOC1=C(OS(O)(=O)=O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C12972.3Standard non polar33892256
Tectorigenin 7-sulfateCOC1=C(OS(O)(=O)=O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C13458.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tectorigenin 7-sulfate,1TMS,isomer #1COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C3477.7Semi standard non polar33892256
Tectorigenin 7-sulfate,1TMS,isomer #2COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O3479.3Semi standard non polar33892256
Tectorigenin 7-sulfate,1TMS,isomer #3COC1=C(OS(=O)(=O)O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O3469.9Semi standard non polar33892256
Tectorigenin 7-sulfate,2TMS,isomer #1COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C3445.5Semi standard non polar33892256
Tectorigenin 7-sulfate,2TMS,isomer #2COC1=C(OS(=O)(=O)O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C3418.7Semi standard non polar33892256
Tectorigenin 7-sulfate,2TMS,isomer #3COC1=C(OS(=O)(=O)O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O3454.0Semi standard non polar33892256
Tectorigenin 7-sulfate,3TMS,isomer #1COC1=C(OS(=O)(=O)O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C3399.4Semi standard non polar33892256
Tectorigenin 7-sulfate,3TMS,isomer #1COC1=C(OS(=O)(=O)O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C3517.3Standard non polar33892256
Tectorigenin 7-sulfate,1TBDMS,isomer #1COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C3765.8Semi standard non polar33892256
Tectorigenin 7-sulfate,1TBDMS,isomer #2COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O3748.9Semi standard non polar33892256
Tectorigenin 7-sulfate,1TBDMS,isomer #3COC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O3719.0Semi standard non polar33892256
Tectorigenin 7-sulfate,2TBDMS,isomer #1COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C3954.2Semi standard non polar33892256
Tectorigenin 7-sulfate,2TBDMS,isomer #2COC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C3889.1Semi standard non polar33892256
Tectorigenin 7-sulfate,2TBDMS,isomer #3COC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O3917.4Semi standard non polar33892256
Tectorigenin 7-sulfate,3TBDMS,isomer #1COC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C4068.6Semi standard non polar33892256
Tectorigenin 7-sulfate,3TBDMS,isomer #1COC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C4310.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tectorigenin 7-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0249000000-05f9332c8a58a3c3e7f12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tectorigenin 7-sulfate GC-MS (2 TMS) - 70eV, Positivesplash10-0kmi-1332930000-f237084c001a501cecca2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tectorigenin 7-sulfate 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 - Tectorigenin 7-sulfate 10V, Positive-QTOFsplash10-001i-0009000000-4a4435f054c4e0cffed12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 20V, Positive-QTOFsplash10-0gx0-1039000000-8cbf210a681950faf19f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 40V, Positive-QTOFsplash10-02t9-6396000000-7a59485ea20ece1c16d42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 10V, Negative-QTOFsplash10-004i-0009000000-1ed8f4295c5c8d92b1b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 20V, Negative-QTOFsplash10-0032-1094000000-8e78635e7558f3066d742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 40V, Negative-QTOFsplash10-001i-5291000000-ee7a034a6063db2d727e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 10V, Negative-QTOFsplash10-004i-0009000000-0c5535e5d18a0fc80ef62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 20V, Negative-QTOFsplash10-004j-3009000000-a52adcc2cf641ee33e252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 40V, Negative-QTOFsplash10-05mk-7945000000-7c8ed5f985205ea9460f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 10V, Positive-QTOFsplash10-001i-0009000000-5901c68f3dca8dbe529c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 20V, Positive-QTOFsplash10-0udi-0059000000-173be73750c3094a8f582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 40V, Positive-QTOFsplash10-0fg2-0191000000-690c29521430dd1c635d2021-09-24Wishart 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 IDFDB029951
KNApSAcK IDNot Available
Chemspider ID30777651
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102292996
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. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]