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Record Information
Version4.0
Creation Date2012-09-06 15:01:06 UTC
Update Date2017-09-27 08:27:29 UTC
HMDB IDHMDB0014098
Secondary Accession Numbers
  • HMDB14098
Metabolite Identification
Common Name5'-Hydroxytenoxicam
Description5'-Hydroxytenoxicam is only found in individuals that have used or taken Tenoxicam. 5'-Hydroxytenoxicam is a metabolite of Tenoxicam. 5'-hydroxytenoxicam belongs to the family of Thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H11N3O5S2
Average Molecular Weight353.374
Monoisotopic Molecular Weight353.014011857
IUPAC Name(3Z)-3-{hydroxy[(5-hydroxypyridin-2-yl)amino]methylidene}-2-methyl-2H,3H,4H-1λ⁶-thieno[2,3-e][1,2]thiazine-1,1,4-trione
Traditional Name(3Z)-3-{hydroxy[(5-hydroxypyridin-2-yl)amino]methylidene}-2-methyl-1λ⁶-thieno[2,3-e][1,2]thiazine-1,1,4-trione
CAS Registry NumberNot Available
SMILES
CN1\C(=C(/O)NC2=CC=C(O)C=N2)C(=O)C2=C(C=CS2)S1(=O)=O
InChI Identifier
InChI=1S/C13H11N3O5S2/c1-16-10(13(19)15-9-3-2-7(17)6-14-9)11(18)12-8(4-5-22-12)23(16,20)21/h2-6,17,19H,1H3,(H,14,15)/b13-10-
InChI KeyINPPRTDYEGRTIU-RAXLEYEMSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Thiazine is a 6-membered ring consisting of four carbon, one nitrogen and one sulfur atoms.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassThienothiazines
Direct ParentThienothiazines
Alternative Parents
Substituents
  • Thienothiazine
  • Aryl ketone
  • Hydroxypyridine
  • Ortho-thiazine
  • Pyridine
  • Organosulfonic acid amide
  • Imidolactam
  • Vinylogous amide
  • Vinylogous acid
  • Heteroaromatic compound
  • Thiophene
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Ketone
  • Azacycle
  • Alkanolamine
  • Organic oxide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

Source:

Role

Biological role:

Industrial application:

  Pharmaceutical industry:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP1.32ALOGPS
logP0.92ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)4.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area119.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity95.04 m³·mol⁻¹ChemAxon
Polarizability31.93 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-0629000000-cba3761c172aee44d636View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-615be0cd38e52a99673bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ri-6910000000-85f0c2e34e99e12adc2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-0359000000-eafe38336b094b8117e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2591000000-5a03b2dff0c457dc4ffeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0592-6900000000-c9c734799e5e90d7f0f6View in MoNA
Biological Properties
Cellular Locations
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00306
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available