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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-07 18:54:12 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240439
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxy-1,4-benzoxazin-3-one sulfate
Description2-Hydroxy-1,4-benzoxazin-3-one sulfate belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review very few articles have been published on 2-Hydroxy-1,4-benzoxazin-3-one sulfate.
Structure
Thumb
Synonyms
ValueSource
2-Hydroxy-1,4-benzoxazin-3-one sulfuric acidGenerator
2-Hydroxy-1,4-benzoxazin-3-one sulphateGenerator
2-Hydroxy-1,4-benzoxazin-3-one sulphuric acidGenerator
(3-Hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonateHMDB
(3-Hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulphonateHMDB
(3-Hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulphonic acidHMDB
Chemical FormulaC8H7NO6S
Average Molecular Weight245.21
Monoisotopic Molecular Weight244.999408123
IUPAC Name(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid
Traditional Name(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=NC2=CC=CC=C2OC1OS(O)(=O)=O
InChI Identifier
InChI=1S/C8H7NO6S/c10-7-8(15-16(11,12)13)14-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,10)(H,11,12,13)
InChI KeyXQOGGBJDHDDLTI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassBenzoxazinones
Direct ParentBenzoxazinones
Alternative Parents
Substituents
  • Benzoxazinone
  • Benzomorpholine
  • Oxazinane
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Benzenoid
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • 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
logP-0.99ALOGPS
logP-0.67ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.42 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.77 m³·mol⁻¹ChemAxon
Polarizability20.85 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.36530932474
DeepCCS[M-H]-139.84530932474
DeepCCS[M-2H]-175.34930932474
DeepCCS[M+Na]+150.87830932474
AllCCS[M+H]+152.932859911
AllCCS[M+H-H2O]+149.132859911
AllCCS[M+NH4]+156.432859911
AllCCS[M+Na]+157.432859911
AllCCS[M-H]-145.432859911
AllCCS[M+Na-2H]-145.432859911
AllCCS[M+HCOO]-145.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-1,4-benzoxazin-3-one sulfateOC1=NC2=CC=CC=C2OC1OS(O)(=O)=O3998.8Standard polar33892256
2-Hydroxy-1,4-benzoxazin-3-one sulfateOC1=NC2=CC=CC=C2OC1OS(O)(=O)=O1998.3Standard non polar33892256
2-Hydroxy-1,4-benzoxazin-3-one sulfateOC1=NC2=CC=CC=C2OC1OS(O)(=O)=O2185.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-1,4-benzoxazin-3-one sulfate,1TMS,isomer #1C[Si](C)(C)OC1=NC2=CC=CC=C2OC1OS(=O)(=O)O2117.3Semi standard non polar33892256
2-Hydroxy-1,4-benzoxazin-3-one sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1OC2=CC=CC=C2N=C1O2126.5Semi standard non polar33892256
2-Hydroxy-1,4-benzoxazin-3-one sulfate,2TMS,isomer #1C[Si](C)(C)OC1=NC2=CC=CC=C2OC1OS(=O)(=O)O[Si](C)(C)C2120.3Semi standard non polar33892256
2-Hydroxy-1,4-benzoxazin-3-one sulfate,2TMS,isomer #1C[Si](C)(C)OC1=NC2=CC=CC=C2OC1OS(=O)(=O)O[Si](C)(C)C2181.9Standard non polar33892256
2-Hydroxy-1,4-benzoxazin-3-one sulfate,2TMS,isomer #1C[Si](C)(C)OC1=NC2=CC=CC=C2OC1OS(=O)(=O)O[Si](C)(C)C3443.8Standard polar33892256
2-Hydroxy-1,4-benzoxazin-3-one sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1OS(=O)(=O)O2372.4Semi standard non polar33892256
2-Hydroxy-1,4-benzoxazin-3-one sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1OC2=CC=CC=C2N=C1O2358.2Semi standard non polar33892256
2-Hydroxy-1,4-benzoxazin-3-one sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2584.2Semi standard non polar33892256
2-Hydroxy-1,4-benzoxazin-3-one sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2703.7Standard non polar33892256
2-Hydroxy-1,4-benzoxazin-3-one sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2OC1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3445.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one 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 - 2-Hydroxy-1,4-benzoxazin-3-one sulfate 10V, Positive-QTOFsplash10-0002-0090000000-57f690f004b66925261d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one sulfate 20V, Positive-QTOFsplash10-0a4i-0910000000-0437ef265ade672087af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one sulfate 40V, Positive-QTOFsplash10-0a4i-8900000000-2f011e8fafd24294a8b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one sulfate 10V, Negative-QTOFsplash10-0006-0090000000-35bf1b803e89adfbc2e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one sulfate 20V, Negative-QTOFsplash10-0006-0090000000-e339862cab208bc849672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1,4-benzoxazin-3-one sulfate 40V, Negative-QTOFsplash10-03xr-6900000000-3fcbf45fbf68e5751e122021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB093595
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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