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CHEBI:216445 - 3-hydroxy-N-methylwelwitindolinone C isothiocyanate

ChEBI IDCHEBI:216445
ChEBI Name3-hydroxy-N-methylwelwitindolinone C isothiocyanate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H21ClN2O3S
Net Charge0
Average Mass428.941
Monoisotopic Mass428.09614
SMILESC=C[C@]1(C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@](O)(C(=O)N3C)C2(C)C
InChIInChI=1S/C22H21ClN2O3S/c1-6-20(4)15(23)10-13-17(26)21(20,24-11-29)12-8-7-9-14-16(12)22(28,19(13,2)3)18(27)25(14)5/h6-10,13,28H,1H2,2-5H3/t13-,20+,21+,22-/m0/s1
InChIKeyVDNAFECSPBXWIH-WOHBTAIZSA-N
Species of MetaboliteComponentSourceComments
Fischerellaspecies (ncbitaxon:1191) - PubMed (10217710)
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-N-methylwelwitindolinone C isothiocyanate (CHEBI:216445) is a indoles (CHEBI:24828)
IUPAC Name 
(2S,3S,6R,8S)-4-chloro-3-ethenyl-8-hydroxy-2-isothiocyanato-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 XrefsDatabases
8987793ChemSpider