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CHEBI:200929 - Pretrichodermamide C

ChEBI IDCHEBI:200929
ChEBI NamePretrichodermamide C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H24N2O9S2
Net Charge0
Average Mass512.562
Monoisotopic Mass512.09232
SMILESCOc1ccc([C@H]2SS[C@@]34C[C@]5(O)[C@H](O)C=C[C@@H](O)[C@@H]5ON3C(=O)[C@@H]2N(C)C4=O)c(O)c1OC
InChIInChI=1S/C21H24N2O9S2/c1-22-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-34-21(19(22)28)8-20(29)12(25)7-5-10(24)17(20)32-23(21)18(13)27/h4-7,10,12-13,16-17,24-26,29H,8H2,1-3H3/t10-,12-,13-,16-,17+,20+,21-/m1/s1
InChIKeyNQGNMVJXQJSYCA-BFBGDVCSSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - DOI (10.1016/j.phytol.2014.12.010)
ChEBI Ontology
Outgoing Relation(s)
Pretrichodermamide C (CHEBI:200929) is a methoxybenzenes (CHEBI:51683)
Pretrichodermamide C (CHEBI:200929) is a phenols (CHEBI:33853)
IUPAC Name 
(1R,3S,4R,7R,8S,12S,13R)-3,4,7-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-5-ene-11,16-dione
Manual XrefsDatabases
78443380ChemSpider