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CHEBI:202918 - Cylindrol B1

ChEBI IDCHEBI:202918
ChEBI NameCylindrol B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H32O6
Net Charge0
Average Mass428.525
Monoisotopic Mass428.21989
SMILESCC(=O)O[C@H]1CC(=O)[C@H](C)[C@@](C)(/C=C/C(C)=C/Cc2c(O)cc(C)c(C=O)c2O)[C@@H]1C
InChIInChI=1S/C25H32O6/c1-14(7-8-19-22(29)11-15(2)20(13-26)24(19)30)9-10-25(6)16(3)21(28)12-23(17(25)4)31-18(5)27/h7,9-11,13,16-17,23,29-30H,8,12H2,1-6H3/b10-9+,14-7+/t16-,17+,23-,25+/m0/s1
InChIKeyVSWRRSKSGIQJKK-CADSEURFSA-N
Species of MetaboliteComponentSourceComments
Cylindrocarpon lucidum (ncbitaxon:301100) - PubMed (11667727)
ChEBI Ontology
Outgoing Relation(s)
Cylindrol B1 (CHEBI:202918) is a hydroxybenzaldehyde (CHEBI:24673)
IUPAC Name 
[(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-ormyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate
Manual XrefsDatabases
8701953ChemSpider