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Record Information
Version3.6
Creation Date2012-09-06 15:01:06 UTC
Update Date2016-02-11 01:28:00 UTC
HMDB IDHMDB14098
Secondary Accession NumbersNone
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 KeyInChIKey=INPPRTDYEGRTIU-RAXLEYEMSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienothiazines
Sub ClassNot Available
Direct ParentThienothiazines
Alternative Parents
Substituents
  • Thienothiazine
  • Aryl ketone
  • Hydroxypyridine
  • Aminopyridine
  • Imidolactam
  • Pyridine
  • Ortho-thiazine
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous acid
  • Thiophene
  • Sulfonic acid derivative
  • Sulfonamide
  • Ketone
  • Azacycle
  • Alkanolamine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Endogenous
Biofunction
  • Waste products
Application
  • Pharmaceutical, waste
Cellular locations
  • Extracellular
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 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity95.04 m3·mol-1ChemAxon
Polarizability31.93 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
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
NuGOwiki LinkHMDB14098
Metagene LinkHMDB14098
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