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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-11 15:16:35 UTC
Update Date2022-03-07 03:18:18 UTC
HMDB IDHMDB0240525
Secondary Accession NumbersNone
Metabolite Identification
Common NameHesperetin 7-sulfate
DescriptionHesperetin 7-sulfate belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Based on a literature review very few articles have been published on Hesperetin 7-sulfate.
Structure
Thumb
Synonyms
ValueSource
Hesperetin 7-sulfuric acidGenerator
Hesperetin 7-sulphateGenerator
Hesperetin 7-sulphuric acidGenerator
[(2S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonateHMDB
[(2S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulphonateHMDB
[(2S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulphonic acidHMDB
Chemical FormulaC16H14O9S
Average Molecular Weight382.34
Monoisotopic Molecular Weight382.035853205
IUPAC Name[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid
Traditional Name[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1)C1=CC(O)=C(OC)C=C1
InChI Identifier
InChI=1S/C16H14O9S/c1-23-13-3-2-8(4-10(13)17)14-7-12(19)16-11(18)5-9(6-15(16)24-14)25-26(20,21)22/h2-6,14,17-18H,7H2,1H3,(H,20,21,22)/t14-/m0/s1
InChI KeySKHOIXCPISQFMS-AWEZNQCLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent4'-O-methylated flavonoids
Alternative Parents
Substituents
  • 4p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • Flavanone
  • 5-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Flavan
  • Chromone
  • Arylsulfate
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Chromane
  • Phenoxy compound
  • Methoxybenzene
  • Aryl alkyl ketone
  • Aryl ketone
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP0.51ALOGPS
logP2.2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.59 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity87.74 m³·mol⁻¹ChemAxon
Polarizability35.6 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
DeepCCS[M+H]+186.48530932474
DeepCCS[M-H]-184.08930932474
DeepCCS[M-2H]-217.46130932474
DeepCCS[M+Na]+192.46630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hesperetin 7-sulfate[H][C@]1(CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1)C1=CC(O)=C(OC)C=C15283.4Standard polar33892256
Hesperetin 7-sulfate[H][C@]1(CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1)C1=CC(O)=C(OC)C=C13067.5Standard non polar33892256
Hesperetin 7-sulfate[H][C@]1(CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1)C1=CC(O)=C(OC)C=C13326.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hesperetin 7-sulfate,1TMS,isomer #1COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O)C=C3O[Si](C)(C)C)O2)C=C1O3379.0Semi standard non polar33892256
Hesperetin 7-sulfate,1TMS,isomer #2COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OS(=O)(=O)O)C=C3O2)C=C1O[Si](C)(C)C3368.0Semi standard non polar33892256
Hesperetin 7-sulfate,1TMS,isomer #3COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OS(=O)(=O)O[Si](C)(C)C)C=C3O2)C=C1O3370.2Semi standard non polar33892256
Hesperetin 7-sulfate,2TMS,isomer #1COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C3285.6Semi standard non polar33892256
Hesperetin 7-sulfate,2TMS,isomer #2COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O3288.0Semi standard non polar33892256
Hesperetin 7-sulfate,2TMS,isomer #3COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OS(=O)(=O)O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C3296.3Semi standard non polar33892256
Hesperetin 7-sulfate,3TMS,isomer #1COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C3259.5Semi standard non polar33892256
Hesperetin 7-sulfate,3TMS,isomer #1COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C3373.1Standard non polar33892256
Hesperetin 7-sulfate,3TMS,isomer #1COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1O[Si](C)(C)C4089.4Standard polar33892256
Hesperetin 7-sulfate,1TBDMS,isomer #1COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O3667.5Semi standard non polar33892256
Hesperetin 7-sulfate,1TBDMS,isomer #2COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OS(=O)(=O)O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C3659.0Semi standard non polar33892256
Hesperetin 7-sulfate,1TBDMS,isomer #3COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O3645.8Semi standard non polar33892256
Hesperetin 7-sulfate,2TBDMS,isomer #1COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C3855.1Semi standard non polar33892256
Hesperetin 7-sulfate,2TBDMS,isomer #2COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O3812.6Semi standard non polar33892256
Hesperetin 7-sulfate,2TBDMS,isomer #3COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C3816.9Semi standard non polar33892256
Hesperetin 7-sulfate,3TBDMS,isomer #1COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C3966.3Semi standard non polar33892256
Hesperetin 7-sulfate,3TBDMS,isomer #1COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C4149.4Standard non polar33892256
Hesperetin 7-sulfate,3TBDMS,isomer #1COC1=CC=C([C@@H]2CC(=O)C3=C(C=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1O[Si](C)(C)C(C)(C)C4200.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hesperetin 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 - Hesperetin 7-sulfate 10V, Positive-QTOFsplash10-001i-0059000000-5b68ab2c941138c2a0902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hesperetin 7-sulfate 20V, Positive-QTOFsplash10-053r-0096000000-25108798c88c30801c012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hesperetin 7-sulfate 40V, Positive-QTOFsplash10-001i-0290000000-43db3dddfadcfae942d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hesperetin 7-sulfate 10V, Negative-QTOFsplash10-001i-0009000000-9337dd4b8e42dedd15cc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hesperetin 7-sulfate 20V, Negative-QTOFsplash10-001i-0039000000-5cd99715dc4c6f0e46cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hesperetin 7-sulfate 40V, Negative-QTOFsplash10-0apl-4970000000-c50afa09f303b73958092021-09-22Wishart 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 IDFDB093718
KNApSAcK IDNot Available
Chemspider ID58782096
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound125273135
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