CHEBI:218076 - Spirogliotoxin

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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 Spirogliotoxin
ChEBI ID CHEBI:218076
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C13H16N2O4S2
Net Charge 0
Average Mass 328.400
Monoisotopic Mass 328.05515
InChI InChI=1S/C13H16N2O4S2/c1-20-13(6-16)11(19)14-12(10(18)15-13)5-7-3-2-4-8(17)9(7)21-12/h2-4,8-9,16-17H,5-6H2,1H3,(H,14,19)(H,15,18)/t8-,9-,12+,13+/m0/s1
InChIKey XSLRYBHITZPVBL-RBJBARPLSA-N
SMILES S1[C@]2(NC(=O)[C@](SC)(CO)NC2=O)CC=3[C@H]1[C@@H](O)C=CC3
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Spirogliotoxin (CHEBI:218076) has functional parent α-amino acid (CHEBI:33704)
Spirogliotoxin (CHEBI:218076) is a organonitrogen compound (CHEBI:35352)
Spirogliotoxin (CHEBI:218076) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2R,3'R,7S,7aS)-7-hydroxy-3'-(hydroxymethyl)-3'-methylsulanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione
Manual Xref Database
29214105 ChemSpider
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