EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:205501 - Cylindrol A4

ChEBI IDCHEBI:205501
ChEBI NameCylindrol A4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H39ClO6
Net Charge0
Average Mass507.067
Monoisotopic Mass506.24352
SMILESC/C(=C\Cc1c(O)c(Cl)c(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/C28H39ClO6/c1-15(2)12-24(32)35-23(13-28(7)17(4)9-11-22(31)19(28)6)16(3)8-10-20-26(33)21(14-30)18(5)25(29)27(20)34/h8,14-15,17,19,23,33-34H,9-13H2,1-7H3/b16-8+/t17-,19+,23-,28+/m1/s1
InChIKeyCJUHWKPMXGYAGR-CVGSNDQKSA-N
Species of MetaboliteComponentSourceComments
Cylindrocarpon lucidum (ncbitaxon:301100) - PubMed (11667727)
ChEBI Ontology
Outgoing Relation(s)
Cylindrol A4 (CHEBI:205501) is a hydroxybenzaldehyde (CHEBI:24673)
IUPAC Name 
[(E,2R)-5-(3-chloro-5-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
Manual XrefsDatabases
8919529ChemSpider