CHEBI:214137 - Chlorotrithiobrevamide

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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 Chlorotrithiobrevamide
ChEBI ID CHEBI:214137
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C20H21ClN2O8S3
Net Charge 0
Average Mass 549.020
Monoisotopic Mass 548.01486
InChI InChI=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
InChIKey TXXAZKKOCSTFPI-GHYZKQQQSA-N
SMILES Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SSSC([C@H](C(N3O2)=O)NC4=O)C5=C(O)C(OC)=C(OC)C=C5
Metabolite of Species Details
Trichoderma (NCBI:txid5543) See: DOI
ChEBI Ontology
Outgoing 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 Xref Database
78437505 ChemSpider
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