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Record Information
Version3.6
Creation Date2012-09-06 15:00:14 UTC
Update Date2016-02-11 01:27:32 UTC
HMDB IDHMDB13855
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfamethoxazole N1-glucuronide
DescriptionSulfamethoxazole N1-glucuronide is a metabolite of Sulfamethoxazole. Sulfamethoxazole n1-glucuronide belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H19N3O9S
Average Molecular Weight429.402
Monoisotopic Molecular Weight429.084199911
IUPAC Name3,4,5-trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=CC(=NO1)N(C1OC(C(O)C(O)C1O)C(O)=O)S(=O)(=O)C1=CC=C(N)C=C1
InChI Identifier
InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,20-22H,17H2,1H3,(H,23,24)
InChI KeyInChIKey=BLFOMTRQSZIMKK-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Endogenous
  • Microbial
Biofunction
  • Waste products
Application
  • Pharmaceutical, waste
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.76 mg/mLALOGPS
logP-0.47ALOGPS
logP-1.3ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)1.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area196.65 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.92 m3·mol-1ChemAxon
Polarizability39.65 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDDBMET00018
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28573043
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB13855
Metagene LinkHMDB13855
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