EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:212679 - Peniciketal A

ChEBI IDCHEBI:212679
ChEBI NamePeniciketal A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H36O9
Net Charge0
Average Mass540.609
Monoisotopic Mass540.23593
SMILESCc1c(O)cc(C[C@]23C[C@H](C[C@H](C)O2)c2c4c(c(O)c(C)c2O3)CO[C@@]2(C4)C[C@@H](O)C[C@H](C)O2)c(C=O)c1O
InChIInChI=1S/C30H36O9/c1-14-5-19-9-30(38-14,8-18-7-24(33)16(3)26(34)22(18)12-31)39-28-17(4)27(35)23-13-36-29(11-21(23)25(19)28)10-20(32)6-15(2)37-29/h7,12,14-15,19-20,32-35H,5-6,8-11,13H2,1-4H3/t14-,15-,19-,20-,29-,30-/m0/s1
InChIKeyXJSZZGGNICLMGO-MIUBVJRRSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (24283621)
ChEBI Ontology
Outgoing Relation(s)
Peniciketal A (CHEBI:212679) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
6-[[(1S,4'S,5R,6'S,13R,15S)-4',9-dihydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl]methyl]-2,4-dihydroxy-3-methylbenzaldehyde
Manual XrefsDatabases
34485501ChemSpider