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CHEBI:224105 - Peniciketal B

ChEBI IDCHEBI:224105
ChEBI NamePeniciketal B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H36O8
Net Charge0
Average Mass524.610
Monoisotopic Mass524.24102
SMILESCc1c(O)cc(C[C@]23C[C@H](C[C@H](C)O2)c2c4c(c(O)c(C)c2O3)CO[C@]2(CCC[C@H](C)O2)C4)c(C=O)c1O
InChIInChI=1S/C30H36O8/c1-15-6-5-7-29(36-15)12-21-23(14-35-29)27(34)18(4)28-25(21)20-8-16(2)37-30(11-20,38-28)10-19-9-24(32)17(3)26(33)22(19)13-31/h9,13,15-16,20,32-34H,5-8,10-12,14H2,1-4H3/t15-,16-,20-,29-,30-/m0/s1
InChIKeyYVSJLSKPUTUIRQ-HEGMNWCLSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (24283621)
ChEBI Ontology
Outgoing Relation(s)
Peniciketal B (CHEBI:224105) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
2,4-dihydroxy-6-[[(1S,5S,6'S,13R,15S)-9-hydroxy-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]-3-methylbenzaldehyde
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78441411ChemSpider