CHEBI:177520 - Apratastat

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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 Apratastat
ChEBI ID CHEBI:177520
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C17H22N2O6S2
Net Charge 0
Average Mass 414.490
Monoisotopic Mass 414.09193
InChI InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKey MAVDNGWEBZTACC-HNNXBMFYSA-N
SMILES S1C([C@@H](N(S(=O)(=O)C2=CC=C(OCC#CCO)C=C2)CC1)C(=O)NO)(C)C
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in Sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing Apratastat (CHEBI:177520) is a sulfonamide (CHEBI:35358)
IUPAC Name
(3S)-N-hydroxy-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulonyl-2,2-dimethylthiomorpholine-3-carboxamide
Manual Xrefs Databases
9627567 ChemSpider
D08859 KEGG DRUG
DB13020 KEGG DRUG
View more database links
Registry Number Type Source
287405-51-0 CAS Registry Number ChemIDplus