CHEBI:223554 - 5-epi-trithiopretrichodermamide A

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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 5-epi-trithiopretrichodermamide A
ChEBI ID CHEBI:223554
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H22N2O9S3
Net Charge 0
Average Mass 530.580
Monoisotopic Mass 530.04874
InChI InChI=1S/C20H22N2O9S3/c1-29-10-5-3-8(13(25)14(10)30-2)15-12-17(26)22-20(18(27)21-12,33-34-32-15)7-19(28)11(24)6-4-9(23)16(19)31-22/h3-6,9,11-12,15-16,23-25,28H,7H2,1-2H3,(H,21,27)/t9-,11+,12-,15-,16+,19+,20-/m1/s1
InChIKey KKLSQYHUVIECRV-GGLVFAGASA-N
SMILES S1S[C@]23N(O[C@H]4[C@H](O)C=C[C@@H]([C@]4(C2)O)O)C(=O)[C@@H]([C@H](S1)C5=C(O)C(OC)=C(OC)C=C5)NC3=O
Metabolite of Species Details
Trichoderma (NCBI:txid5543) See: PubMed
ChEBI Ontology
Outgoing 5-epi-trithiopretrichodermamide A (CHEBI:223554) is a methoxybenzenes (CHEBI:51683)
5-epi-trithiopretrichodermamide A (CHEBI:223554) is a phenols (CHEBI:33853)
IUPAC Name
(1R,3S,4S,7R,8S,12S,13R)-3,4,7-trihydroxy-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
95798016 ChemSpider
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