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CHEBI:216541 - 3-epi-welwitindolinone B isothiocyanate

ChEBI IDCHEBI:216541
ChEBI Name3-epi-welwitindolinone B isothiocyanate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H23ClN2O2S
Net Charge0
Average Mass414.958
Monoisotopic Mass414.11688
SMILESC=C[C@]1(C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@@H](C(=O)N3C)C2(C)C
InChIInChI=1S/C22H23ClN2O2S/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/h6-9,13,15,17H,1,10H2,2-5H3/t13-,15+,17-,21+,22+/m0/s1
InChIKeyRBPIZRWOMRMEOB-ADDAZVEVSA-N
Species of MetaboliteComponentSourceComments
Hapalosiphon welwitschii (ncbitaxon:162986) - DOI (10.1021/jo00226a009)
ChEBI Ontology
Outgoing Relation(s)
3-epi-welwitindolinone B isothiocyanate (CHEBI:216541) is a indoles (CHEBI:24828)
IUPAC Name 
(2S,3S,4R,6R,8S)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione
Manual XrefsDatabases
78440668ChemSpider