EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:227279 - Welwitindolinone C isothiocyanate

ChEBI IDCHEBI:227279
ChEBI NameWelwitindolinone C isothiocyanate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H19ClN2O2S
Net Charge0
Average Mass398.915
Monoisotopic Mass398.08558
SMILESC=C[C@]1(C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3c1[C@H](C(=O)N3)C2(C)C
InChIInChI=1S/C21H19ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-9,12,16H,1H2,2-4H3,(H,24,26)/t12-,16+,20+,21+/m0/s1
InChIKeyAVHUCHOOGRXBJM-CDHZIWFJSA-N
Species of MetaboliteComponentSourceComments
Hapalosiphon welwitschii (ncbitaxon:162986) - DOI (10.1021/jo00226a009)
ChEBI Ontology
Outgoing Relation(s)
Welwitindolinone C isothiocyanate (CHEBI:227279) is a indoles (CHEBI:24828)
IUPAC Name 
(2S,3S,6R,8R)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione
Manual XrefsDatabases
8222012ChemSpider