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

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

ChEBI ID	CHEBI:180622

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C21H23NO9S

Net Charge

Average Mass

465.470

Monoisotopic Mass

465.10935

InChI

InChI=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

InChIKey

QNHCRERIIKDXAI-UHFFFAOYSA-N

SMILES

S(C1OC(C(OC(=O)C)C(OC(=O)C)C1N2C(=O)C=3C(C2=O)=CC=CC3)COC(=O)C)C

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in pancreas (BTO:0000988). of strain PANC-1 cell [BCGO:0000122] See: MetaboLights Study

ChEBI Ontology
Outgoing	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