CHEBI:198229 - 3-hydroxy-N-methylwelwitindolinone C isonitrile

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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 3-hydroxy-N-methylwelwitindolinone C isonitrile
ChEBI ID CHEBI:198229
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H21ClN2O3
Net Charge 0
Average Mass 396.870
Monoisotopic Mass 396.12407
InChI InChI=1S/C22H21ClN2O3/c1-7-20(4)15(23)11-13-17(26)21(20,24-5)12-9-8-10-14-16(12)22(28,19(13,2)3)18(27)25(14)6/h7-11,13,28H,1H2,2-4,6H3/t13-,20+,21+,22-/m0/s1
InChIKey GFNPBZSGZFQTJA-WOHBTAIZSA-N
SMILES ClC1=C[C@H]2C(=O)[C@]([C@@]1(C=C)C)([N+]#[C-])C3=C4C(=CC=C3)N(C([C@@]4(C2(C)C)O)=O)C
Metabolite of Species Details
Fischerellaspecies (NCBI:txid1191) See: PubMed
ChEBI Ontology
Outgoing 3-hydroxy-N-methylwelwitindolinone C isonitrile (CHEBI:198229) is a indoles (CHEBI:24828)
IUPAC Name
(2S,3S,6R,8S)-4-chloro-3-ethenyl-8-hydroxy-2-isocyano-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione
Manual Xref Database
8962270 ChemSpider
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