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CHEBI:214778 - Lunatoic acid E

ChEBI IDCHEBI:214778
ChEBI NameLunatoic acid E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28O7
Net Charge0
Average Mass392.448
Monoisotopic Mass392.18350
SMILESCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H]2COC(C=CC(=O)O)=CC2=CC(=O)[C@@]1(C)O
InChIInChI=1S/C21H28O7/c1-5-12(2)8-13(3)20(25)28-19-16-11-27-15(6-7-18(23)24)9-14(16)10-17(22)21(19,4)26/h6-7,9-10,12-13,16,19,26H,5,8,11H2,1-4H3,(H,23,24)/t12-,13-,16-,19-,21+/m0/s1
InChIKeyBABRVDYMEWNGHT-KWHVVNMYSA-N
Species of MetaboliteComponentSourceComments
Paraphaeosphaeria (ncbitaxon:125369) - DOI (10.1016/j.phytol.2019.12.010)
ChEBI Ontology
Outgoing Relation(s)
Lunatoic acid E (CHEBI:214778) is a fatty acid ester (CHEBI:35748)
IUPAC Name 
3-[(7S,8S,8aR)-8-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid