EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:169854 - N-Desmethyl-o-O-sulfate rosiglitazone

ChEBI IDCHEBI:169854
ChEBI NameN-Desmethyl-o-O-sulfate rosiglitazone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H17N3O7S2
Net Charge0
Average Mass439.471
Monoisotopic Mass439.05079
SMILESO=C1NC(=O)C(Cc2ccc(OCCNc3ncccc3OS(=O)(=O)O)cc2)S1
InChIInChI=1S/C17H17N3O7S2/c21-16-14(28-17(22)20-16)10-11-3-5-12(6-4-11)26-9-8-19-15-13(2-1-7-18-15)27-29(23,24)25/h1-7,14H,8-10H2,(H,18,19)(H,20,21,22)(H,23,24,25)
InChIKeyHOMPAUSQZJYDFA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
N-Desmethyl-o-O-sulfate rosiglitazone (CHEBI:169854) is a sulfur molecular entity (CHEBI:26835)
IUPAC Name 
[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethylamino]pyridin-3-yl] hydrogen sulate
Manual XrefsDatabases
35031799ChemSpider
HMDB0060837HMDB