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CHEBI:225812 - Penicillactone D

ChEBI IDCHEBI:225812
ChEBI NamePenicillactone D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O12
Net Charge0
Average Mass564.584
Monoisotopic Mass564.22068
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)O[C@@H](O)[C@H]3C(=O)OC)C(=O)O1
InChIInChI=1S/C28H36O12/c1-4-5-6-7-9-16-12-17(22(31)38-16)27(25(34)37-3)13-15(21(30)18-10-8-11-19(29)39-18)14-28(27)20(23(32)36-2)24(33)40-26(28)35/h8,11-12,15-16,18,20-21,24,30,33H,4-7,9-10,13-14H2,1-3H3/t15-,16+,18-,20-,21-,24-,27+,28-/m1/s1
InChIKeySHKBMBDLYZNQKH-VAZGRCIRSA-N
Species of MetaboliteComponentSourceComments
Talaromyces purpureogenus (ncbitaxon:1266744) - PubMed (31710490)
ChEBI Ontology
Outgoing Relation(s)
Penicillactone D (CHEBI:225812) is a terpene lactone (CHEBI:37668)
IUPAC Name 
dimethyl (3R,4S,5S,7S,9R)-9-[(2S)-2-hexyl-5-oxo-2H-uran-4-yl]-3-hydroxy-7-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1-oxo-2-oxaspiro[4.4]nonane-4,9-dicarboxylate