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CHEBI:214137 - Chlorotrithiobrevamide

ChEBI IDCHEBI:214137
ChEBI NameChlorotrithiobrevamide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H21ClN2O8S3
Net Charge0
Average Mass549.048
Monoisotopic Mass548.01486
SMILESCOc1ccc(C2SSS[C@@]34C[C@]5(O)[C@H](Cl)C=C[C@@H](O)[C@@H]5ON3C(=O)[C@@H]2NC4=O)c(O)c1OC
InChIInChI=1S/C20H21ClN2O8S3/c1-29-10-5-3-8(13(25)14(10)30-2)15-12-17(26)23-20(18(27)22-12,33-34-32-15)7-19(28)11(21)6-4-9(24)16(19)31-23/h3-6,9,11-12,15-16,24-25,28H,7H2,1-2H3,(H,22,27)/t9-,11-,12-,15?,16+,19+,20-/m1/s1
InChIKeyTXXAZKKOCSTFPI-GHYZKQQQSA-N
Species of MetaboliteComponentSourceComments
Trichoderma (ncbitaxon:5543) - DOI (10.1016/j.tetlet.2015.09.113)
ChEBI Ontology
Outgoing Relation(s)
Chlorotrithiobrevamide (CHEBI:214137) is a methoxybenzenes (CHEBI:51683)
Chlorotrithiobrevamide (CHEBI:214137) is a phenols (CHEBI:33853)
IUPAC Name 
(1R,3R,4R,7R,8S,12S)-4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione
Manual XrefsDatabases
78437505ChemSpider