CHEBI:169855 - o-O-sulfate rosiglitazone

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name o-O-sulfate rosiglitazone
ChEBI ID CHEBI:169855
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C18H19N3O7S2
Net Charge 0
Average Mass 453.480
Monoisotopic Mass 453.06644
InChI InChI=1S/C18H19N3O7S2/c1-21(16-14(3-2-8-19-16)28-30(24,25)26)9-10-27-13-6-4-12(5-7-13)11-15-17(22)20-18(23)29-15/h2-8,15H,9-11H2,1H3,(H,20,22,23)(H,24,25,26)
InChIKey ZVSPRKOUHTZIGH-UHFFFAOYSA-N
SMILES S1C(CC2=CC=C(OCCN(C=3N=CC=CC3OS(O)(=O)=O)C)C=C2)C(=O)NC1=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Bos taurus (NCBI:txid9913) Found in spermatozoon (BTO:0001277). of strain Holstein-Friesian cattle [26105007] See: MetaboLights Study
Bos taurus (NCBI:txid9913) Found in spermatozoon (FMA:67338). of strain Holstein-Friesian cattle [26105007] See: MetaboLights Study
ChEBI Ontology
Outgoing o-O-sulfate rosiglitazone (CHEBI:169855) is a sulfur molecular entity (CHEBI:26835)
IUPAC Name
[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]pyridin-3-yl] hydrogen sulate
Manual Xrefs Databases
35031803 ChemSpider
HMDB0060858 HMDB
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