Acetylsulfapyridin-O-glukuronid (CHEM043918)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:26:22 UTC
Update Date2016-11-09 01:23:01 UTC
Accession NumberCHEM043918
Identification
Common NameAcetylsulfapyridin-O-glukuronid
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Acetylsulphapyridine-O-glucuronideGenerator
Acetylsulfapyridine-O-glucuronideMeSH
Chemical FormulaC19H21N3O10S
Average Molecular Mass483.450 g/mol
Monoisotopic Mass483.095 g/mol
CAS Registry Number69233-18-7
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-{4-[(1-hydroxyethylidene)amino]benzenesulfonamido}pyridin-3-yl)oxy]oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-{4-[(1-hydroxyethylidene)amino]benzenesulfonamido}pyridin-3-yl)oxy]oxane-2-carboxylic acid
SMILES[H][C@@]1(OC2=CN=C(NS(=O)(=O)C3=CC=C(C=C3)N=C(C)O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI IdentifierInChI=1S/C19H21N3O10S/c1-9(23)21-10-2-5-12(6-3-10)33(29,30)22-13-7-4-11(8-20-13)31-19-16(26)14(24)15(25)17(32-19)18(27)28/h2-8,14-17,19,24-26H,1H3,(H,20,22)(H,21,23)(H,27,28)/t14-,15-,16+,17-,19+/m0/s1
InChI KeyQFECQALAOHMGAT-YUAHOQAQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • O-glucuronide
  • 1-o-glucuronide
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Benzenesulfonamide
  • Acetanilide
  • N-acetylarylamine
  • Benzenesulfonyl group
  • Anilide
  • N-arylamide
  • Beta-hydroxy acid
  • Imidolactam
  • Benzenoid
  • Organosulfonic acid amide
  • Pyridine
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Acetamide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.97 g/LALOGPS
logP-0.56ALOGPS
logP-0.45ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)2.9ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area208.1 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity110.66 m³·mol⁻¹ChemAxon
Polarizability45.32 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05nf-0384900000-271854827781cf67997eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4m-0892000000-126285a2c862a72252e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-1920000000-d96a9db6e9b9288f9854Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06sr-1213900000-ca9ae90cf1e0bd5bd349Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-4659700000-1bb899f1dc840ba47375Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-6953000000-eb943f6c9675a0ff9038Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID191899
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available