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CHEBI:223371 - Roridin E acetate

ChEBI IDCHEBI:223371
ChEBI NameRoridin E acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H40O9
Net Charge0
Average Mass556.652
Monoisotopic Mass556.26723
SMILESCC(=O)O[C@H](C)[C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[C@]4(COC(=O)/C=C(\C)CCO1)[C@]2(C)[C@]31CO1
InChIInChI=1S/C31H40O9/c1-19-10-12-30-17-36-28(34)15-20(2)11-13-35-23(21(3)38-22(4)32)8-6-7-9-27(33)40-24-16-26(39-25(30)14-19)31(18-37-31)29(24,30)5/h6-9,14-15,21,23-26H,10-13,16-18H2,1-5H3/b8-6+,9-7-,20-15+/t21-,23-,24-,25-,26-,29-,30-,31+/m1/s1
InChIKeyUMMRHXXIVGSHOW-JOAVBITDSA-N
Species of MetaboliteComponentSourceComments
Myrothecium (ncbitaxon:5531) - PubMed (10075777)
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
Roridin E acetate (CHEBI:223371) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1R)-1-[(1R,3R,8R,12E,17R,18E,20Z,24R,25S,26S)-5,13,25-trimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-17-yl]ethyl] acetate
Manual XrefsDatabases
10197367ChemSpider