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CHEBI:224268 - N-methylwelwitindolinone C isothiocyanate

ChEBI IDCHEBI:224268
ChEBI NameN-methylwelwitindolinone C isothiocyanate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H21ClN2O2S
Net Charge0
Average Mass412.942
Monoisotopic Mass412.10123
SMILESC=C[C@]1(C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@H](C(=O)N3C)C2(C)C
InChIInChI=1S/C22H21ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-10,13,17H,1H2,2-5H3/t13-,17+,21+,22+/m0/s1
InChIKeyULCGNHFUBLOLRR-YLBNWIERSA-N
Species of MetaboliteComponentSourceComments
Hapalosiphon welwitschii (ncbitaxon:162986) - DOI (10.1021/jo00226a009)
ChEBI Ontology
Outgoing Relation(s)
N-methylwelwitindolinone C isothiocyanate (CHEBI:224268) is a indoles (CHEBI:24828)
IUPAC Name 
(2S,3S,6R,8R)-4-chloro-3-ethenyl-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
8652217ChemSpider