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CHEBI:202283 - Pestalofone E

ChEBI IDCHEBI:202283
ChEBI NamePestalofone E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H36O12
Net Charge0
Average Mass624.639
Monoisotopic Mass624.22068
SMILESCOC(=O)c1cc(OC)cc2oc3c(CC(=O)[C@@]4(O)C[C@H](O)[C@@H]5O[C@]5(CC=C(C)C)[C@@H]4O)c(C)c(CC(C)=O)c(O)c3c(=O)c12
InChIInChI=1S/C33H36O12/c1-14(2)7-8-33-29(45-33)21(35)13-32(41,31(33)40)23(36)12-19-16(4)18(9-15(3)34)26(37)25-27(38)24-20(30(39)43-6)10-17(42-5)11-22(24)44-28(19)25/h7,10-11,21,29,31,35,37,40-41H,8-9,12-13H2,1-6H3/t21-,29-,31+,32-,33-/m0/s1
InChIKeyFYULFHVQQBWSCF-JRLFQTPXSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis fici (ncbitaxon:393283) - PubMed (19101157)
ChEBI Ontology
Outgoing Relation(s)
Pestalofone E (CHEBI:202283) is a xanthones (CHEBI:51149)
IUPAC Name 
methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-7-(2-oxopropyl)-5-[2-oxo-2-[(1R,2R,3R,5S,6S)-2,3,5-trihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]xanthene-1-carboxylate
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23334663ChemSpider