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CHEBI:208169 - Sclerotiorin E

ChEBI IDCHEBI:208169
ChEBI NameSclerotiorin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H54Cl2N2O8
Net Charge0
Average Mass833.850
Monoisotopic Mass832.32572
SMILESCC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCCN1C=C2C(=O)[C@@](C)(OC(C)=O)C(=O)C(Cl)=C2C=C1C=CC(C)=C[C@@H](C)CC
InChIInChI=1S/C46H54Cl2N2O8/c1-11-27(3)21-29(5)15-17-33-23-35-37(41(53)45(9,57-31(7)51)43(55)39(35)47)25-49(33)19-13-14-20-50-26-38-36(24-34(50)18-16-30(6)22-28(4)12-2)40(48)44(56)46(10,42(38)54)58-32(8)52/h15-18,21-28H,11-14,19-20H2,1-10H3/t27-,28-,45+,46+/m0/s1
InChIKeyGXUYGLKNAQMTRM-UBERKXOMSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (31052279)
Roles Classification
Biological Role:
fungal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
ChEBI Ontology
Outgoing Relation(s)
Sclerotiorin E (CHEBI:208169) is a azaphilone (CHEBI:50941)
IUPAC Name 
[(7R)-2-[4-[(7R)-7-acetyloxy-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butyl]-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate