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CHEBI:199091 - Cylindrol A3

ChEBI IDCHEBI:199091
ChEBI NameCylindrol A3
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O6
Net Charge0
Average Mass472.622
Monoisotopic Mass472.28249
SMILESC/C(=C\Cc1c(O)cc(C)c(C=O)c1O)[C@@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)OC(=O)CC(C)C
InChIInChI=1S/C28H40O6/c1-16(2)12-26(32)34-25(14-28(7)19(5)9-11-23(30)20(28)6)17(3)8-10-21-24(31)13-18(4)22(15-29)27(21)33/h8,13,15-16,19-20,25,31,33H,9-12,14H2,1-7H3/b17-8+/t19-,20+,25-,28+/m1/s1
InChIKeyDIYZHFWGNBYBAL-VLEPHYJKSA-N
Species of MetaboliteComponentSourceComments
Cylindrocarpon lucidum (ncbitaxon:301100) - PubMed (11667727)
ChEBI Ontology
Outgoing Relation(s)
Cylindrol A3 (CHEBI:199091) is a hydroxybenzaldehyde (CHEBI:24673)
IUPAC Name 
[(E,2R)-5-(3-ormyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] 3-methylbutanoate
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8703841ChemSpider