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CHEBI:213449 - Chloropestolide E

ChEBI IDCHEBI:213449
ChEBI NameChloropestolide E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H35ClO11
Net Charge0
Average Mass643.085
Monoisotopic Mass642.18679
SMILESCOC1=C(Cl)C(=O)[C@]2(OC(=O)c3c(O)cc(C)cc3O2)[C@]2(C(=O)CO)CC(C)=C/C(=C3\C[C@H](O)[C@@H]4O[C@]4(CC=C(C)C)[C@@H]3O)[C@H]12
InChIInChI=1S/C33H35ClO11/c1-14(2)6-7-32-27(39)18(11-20(37)29(32)44-32)17-8-16(4)12-31(22(38)13-35)24(17)26(42-5)25(34)28(40)33(31)43-21-10-15(3)9-19(36)23(21)30(41)45-33/h6,8-10,20,24,27,29,35-37,39H,7,11-13H2,1-5H3/b18-17-/t20-,24+,27+,29-,31-,32+,33-/m0/s1
InChIKeyBETJPYMBAGJTRK-MWQFATPCSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis fici (ncbitaxon:393283) - PubMed (23489375)
ChEBI Ontology
Outgoing Relation(s)
Chloropestolide E (CHEBI:213449) is a oxacycle (CHEBI:38104)
IUPAC Name 
(2R,4'aS,5'Z,8'aR)-3'-chloro-5'-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]-5-hydroxy-8'a-(2-hydroxyacetyl)-4'-methoxy-7,7'-dimethylspiro[1,3-benzodioxine-2,1'-4a,8-dihydronaphthalene]-2',4-dione
Manual XrefsDatabases
78438566ChemSpider