CHEBI:218590 - 6-acetylbisdethiobis(methylthio)gliotoxin

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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 6-acetylbisdethiobis(methylthio)gliotoxin
ChEBI ID CHEBI:218590
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C17H22N2O5S2
Net Charge 0
Average Mass 398.490
Monoisotopic Mass 398.09701
InChI InChI=1S/C17H22N2O5S2/c1-10(21)24-12-7-5-6-11-8-16(25-3)14(22)18(2)17(9-20,26-4)15(23)19(16)13(11)12/h5-7,12-13,20H,8-9H2,1-4H3/t12-,13-,16+,17+/m0/s1
InChIKey VXWHYQLJXLMKDT-WRFANHODSA-N
SMILES S([C@]1(N(C(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](OC(=O)C)C=CC3)C)CO)C
Metabolite of Species Details
Aspergillus cejpii (NCBI:txid1884262) See: PubMed
ChEBI Ontology
Outgoing 6-acetylbisdethiobis(methylthio)gliotoxin (CHEBI:218590) has functional parent α-amino acid (CHEBI:33704)
6-acetylbisdethiobis(methylthio)gliotoxin (CHEBI:218590) is a organonitrogen compound (CHEBI:35352)
6-acetylbisdethiobis(methylthio)gliotoxin (CHEBI:218590) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(3R,5aS,6S,10aR)-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulanyl)-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] acetate
Manual Xref Database
24666682 ChemSpider
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