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CHEBI:201155 - Penicillactone A

ChEBI IDCHEBI:201155
ChEBI NamePenicillactone A
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SubmitterMetaboLights
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FormulaC25H32O10
Net Charge0
Average Mass492.521
Monoisotopic Mass492.19955
SMILESCCCCCC[C@H]1C=C([C@]2(C(=O)O)C[C@@H]([C@H](O)[C@@H]3CC=CC(=O)O3)C[C@]23C[C@@H](O)OC3=O)C(=O)O1
InChIInChI=1S/C25H32O10/c1-2-3-4-5-7-15-10-16(21(29)33-15)25(22(30)31)12-14(11-24(25)13-19(27)35-23(24)32)20(28)17-8-6-9-18(26)34-17/h6,9-10,14-15,17,19-20,27-28H,2-5,7-8,11-13H2,1H3,(H,30,31)/t14-,15-,17-,19-,20-,24+,25-/m0/s1
InChIKeyRJRXDHSARHBDNY-RJOQJXEYSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (24093807)
ChEBI Ontology
Outgoing Relation(s)
Penicillactone A (CHEBI:201155) has functional parent tetracarboxylic acid (CHEBI:35742)
Penicillactone A (CHEBI:201155) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3S,5S,7S,9S)-9-[(2S)-2-hexyl-5-oxo-2H-uran-4-yl]-3-hydroxy-7-[(S)-hydroxy-[(2S)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1-oxo-2-oxaspiro[4.4]nonane-9-carboxylic acid
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29784983ChemSpider