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CHEBI:180622 - Methyl 3,4,6-tri-O-acetyl-2-deoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-thiohexopyranoside

ChEBI IDCHEBI:180622
ChEBI NameMethyl 3,4,6-tri-O-acetyl-2-deoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-thiohexopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H23NO9S
Net Charge0
Average Mass465.480
Monoisotopic Mass465.10935
SMILESCSC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23NO9S/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(21(31-15)32-4)22-19(26)13-7-5-6-8-14(13)20(22)27/h5-8,15-18,21H,9H2,1-4H3
InChIKeyQNHCRERIIKDXAI-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) pancreas (BTO:0000988) MetaboLights (MTBLS1925) Strain: PANC-1 cell [BCGO:0000122]
ChEBI Ontology
Outgoing Relation(s)
Methyl 3,4,6-tri-O-acetyl-2-deoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-thiohexopyranoside (CHEBI:180622) is a S-glycosyl compound (CHEBI:35275)
IUPAC Name 
[3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methylsulanyloxan-2-yl]methyl acetate
Manual XrefsDatabases
13277303ChemSpider