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CHEBI:212027 - Pretrichodermamide E

ChEBI IDCHEBI:212027
ChEBI NamePretrichodermamide E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H24N2O9S2
Net Charge0
Average Mass512.562
Monoisotopic Mass512.09232
SMILESCOc1ccc([C@@H]2SS[C@@]34C[C@]5(O)C=C[C@H](O)[C@@H](O)[C@@H]5ON3C(=O)[C@@H]2N(C)C4=O)c(O)c1OC
InChIInChI=1S/C21H24N2O9S2/c1-22-12-16(9-4-5-11(30-2)15(31-3)13(9)25)33-34-21(19(22)28)8-20(29)7-6-10(24)14(26)17(20)32-23(21)18(12)27/h4-7,10,12,14,16-17,24-26,29H,8H2,1-3H3/t10-,12+,14+,16-,17-,20+,21+/m0/s1
InChIKeyPURMOBRKHQNGMM-YIKPZMDPSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - PubMed (27355960)
ChEBI Ontology
Outgoing Relation(s)
Pretrichodermamide E (CHEBI:212027) is a methoxybenzenes (CHEBI:51683)
Pretrichodermamide E (CHEBI:212027) is a phenols (CHEBI:33853)
IUPAC Name 
(1R,3S,6S,7R,8S,12S,13S)-3,6,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-4-ene-11,16-dione
Manual XrefsDatabases
58197051ChemSpider