Bionectin A (CHEBI:224482)

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CHEBI:224482 - Bionectin A

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ChEBI ID	CHEBI:224482
ChEBI Name	Bionectin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H18N4O3S2
Net Charge	0
Average Mass	450.545
Monoisotopic Mass	450.08203
SMILES	CN1C(=O)[C@]23SS[C@H]1C(=O)N2[C@H]1Nc2ccccc2[C@@]1(c1cnc2ccccc12)[C@@H]3O
InChI	InChI=1S/C22H18N4O3S2/c1-25-17-16(27)26-19-21(12-7-3-5-9-15(12)24-19,18(28)22(26,20(25)29)31-30-17)13-10-23-14-8-4-2-6-11(13)14/h2-10,17-19,23-24,28H,1H3/t17-,18-,19+,21+,22-/m0/s1
InChIKey	SOXYUWXVVDZFTE-XUJOWKJQSA-N

Species of Metabolite	Component	Source	Comments
Clonostachys (ncbitaxon:110564)	-	PubMed (17190469)

ChEBI Ontology

Outgoing Relation(s)
	Bionectin A (CHEBI:224482) is a pyrroloindole (CHEBI:48133)

IUPAC Name
(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

Manual Xrefs	Databases
17257468	ChemSpider