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CHEBI:205570 - Torrubiellone A

ChEBI IDCHEBI:205570
ChEBI NameTorrubiellone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H29NO7
Net Charge0
Average Mass419.474
Monoisotopic Mass419.19440
SMILESCC[C@H](/C=C/C=C/C=C/C(=O)c1c(O)c(C2(O)CCC(O)CC2)cn(O)c1=O)CO
InChIInChI=1S/C22H29NO7/c1-2-15(14-24)7-5-3-4-6-8-18(26)19-20(27)17(13-23(30)21(19)28)22(29)11-9-16(25)10-12-22/h3-8,13,15-16,24-25,27,29-30H,2,9-12,14H2,1H3/b4-3+,7-5+,8-6+/t15-,16?,22?/m1/s1
InChIKeyWXLPIUFTKBWEGE-LIKPLYNBSA-N
Species of MetaboliteComponentSourceComments
Torrubiella (ncbitaxon:153665) - PubMed (21090800)
ChEBI Ontology
Outgoing Relation(s)
Torrubiellone A (CHEBI:205570) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]pyridin-2-one
Manual XrefsDatabases
78444812ChemSpider