Spirogliotoxin (CHEBI:218076)

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CHEBI:218076 - Spirogliotoxin

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ChEBI ID	CHEBI:218076
ChEBI Name	Spirogliotoxin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C13H16N2O4S2
Net Charge	0
Average Mass	328.415
Monoisotopic Mass	328.05515
SMILES	CS[C@@]1(CO)NC(=O)[C@]2(CC3=CC=C[C@H](O)[C@H]3S2)NC1=O
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

Species of Metabolite	Component	Source	Comments
Aspergillus (ncbitaxon:5052)	-	PubMed (22344914)

ChEBI Ontology

Outgoing Relation(s)
	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 Xrefs	Databases
29214105	ChemSpider