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CHEBI:197677 - Penicillactone B

ChEBI IDCHEBI:197677
ChEBI NamePenicillactone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H32O11
Net Charge0
Average Mass532.542
Monoisotopic Mass532.19446
SMILESCCCCCC[C@H]1C=C([C@]2(C(=O)OC)C[C@@H]([C@H](O)[C@@H]3CC=CC(=O)O3)C[C@@]23C(=O)OC(=O)/C3=C\O)C(=O)O1
InChIInChI=1S/C27H32O11/c1-3-4-5-6-8-16-11-17(22(31)36-16)26(24(33)35-2)12-15(21(30)19-9-7-10-20(29)37-19)13-27(26)18(14-28)23(32)38-25(27)34/h7,10-11,14-16,19,21,28,30H,3-6,8-9,12-13H2,1-2H3/b18-14+/t15-,16+,19+,21+,26+,27-/m1/s1
InChIKeyLLFGYHCHFVKDSD-MAPPONMRSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (24093807)
ChEBI Ontology
Outgoing Relation(s)
Penicillactone B (CHEBI:197677) is a terpene lactone (CHEBI:37668)
IUPAC Name 
methyl (4Z,5R,7R,9R)-9-[(2S)-2-hexyl-5-oxo-2H-uran-4-yl]-4-(hydroxymethylidene)-7-[(S)-hydroxy-[(2S)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate
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