CHEBI:224268 - N-methylwelwitindolinone C isothiocyanate

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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 N-methylwelwitindolinone C isothiocyanate
ChEBI ID CHEBI:224268
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H21ClN2O2S
Net Charge 0
Average Mass 412.930
Monoisotopic Mass 412.10123
InChI InChI=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
InChIKey ULCGNHFUBLOLRR-YLBNWIERSA-N
SMILES ClC1=C[C@H]2C(=O)[C@]([C@@]1(C=C)C)(N=C=S)C3=C4C(=CC=C3)N(C([C@@H]4C2(C)C)=O)C
Metabolite of Species Details
Hapalosiphon welwitschii (NCBI:txid162986) See: DOI
ChEBI Ontology
Outgoing 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 Xref Database
8652217 ChemSpider
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