CHEBI:212467 - Pestalofone C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pestalofone C
ChEBI ID CHEBI:212467
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H40O6
Net Charge 0
Average Mass 520.666
Monoisotopic Mass 520.28249
InChI InChI=1S/C32H40O6/c1-17(2)8-10-31-26(35)22(14-24(33)27(31)37-31)21-13-20(7)15-30(23(21)12-19(5)6)16-25(34)28-32(38-28,29(30)36)11-9-18(3)4/h8-9,12-13,24-25,27-28,33-34H,5,10-11,14-16H2,1-4,6-7H3/b22-21+,23-12-/t24-,25-,27-,28-,30+,31+,32-/m0/s1
InChIKey LJTKUBXRWULZKS-PDIAYQMFSA-N
SMILES O=C1/C(=C\2/C(=C/C(=C)C)/[C@@]3(C(=O)[C@]4(O[C@H]4[C@H](C3)O)CC=C(C)C)CC(=C2)C)/C[C@H](O)[C@H]5[C@@]1(O5)CC=C(C)C
Metabolite of Species Details
Pestalotiopsis fici (NCBI:txid393283) See: PubMed
ChEBI Ontology
Outgoing Pestalofone C (CHEBI:212467) is a oxacycle (CHEBI:38104)
IUPAC Name
(1S,3R,3'E,4'Z,5S,6S)-5-hydroxy-3'-[(1S,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-1'-methyl-1-(3-methylbut-2-enyl)-4'-(2-methylprop-2-enylidene)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexene]-2-one
Manual Xref Database
23334613 ChemSpider
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