CHEBI:224482 - Bionectin A

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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 Bionectin A
ChEBI ID CHEBI:224482
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H18N4O3S2
Net Charge 0
Average Mass 450.530
Monoisotopic Mass 450.08203
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
SMILES S1S[C@@H]2N(C)C([C@@]13N([C@H]4NC=5C=CC=CC5[C@]4([C@@H]3O)C=6C7=C(C=CC=C7)NC6)C2=O)=O
Metabolite of Species Details
Clonostachys (NCBI:txid110564) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
17257468 ChemSpider
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