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CHEBI:3159 - botrydial

Default Structure
ChEBI IDCHEBI:3159
ChEBI Namebotrydial
Stars
DefinitionA cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea.
Last Modified28 July 2014
DownloadsMolfile
FormulaC17H26O5
Net Charge0
Average Mass310.390
Monoisotopic Mass310.17802
SMILES[H][C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@H](C=O)[C@]1(O)[C@@](C)(C=O)CC2(C)C
InChIInChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1
InChIKeySJFIYVCSGNWVPJ-GKKOWQTJSA-N
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
botrydial (CHEBI:3159) has role mycotoxin (CHEBI:25442)
botrydial (CHEBI:3159) is a dialdehyde (CHEBI:38124)
IUPAC Name 
(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate
Synonym  Source
BotrydialKEGG COMPOUND
UniProt Name  Source
botrydialUniProt
Manual XrefsDatabases
C00003104KNApSAcK
C09622KEGG COMPOUND
LMPR0103640001LIPID MAPS
Registry NumbersSources
Beilstein:2058987Beilstein
CAS:54986-75-3KEGG COMPOUND
CAS:54986-75-3ChemIDplus