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CHEBI:217818 - Chloropestolide D

ChEBI IDCHEBI:217818
ChEBI NameChloropestolide D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H35ClO11
Net Charge0
Average Mass643.085
Monoisotopic Mass642.18679
SMILESCOC(=O)[C@]12C=C(OC)[C@](Cl)(C(=O)[C@@]13OC(=O)c1c(O)cc(C)cc1O3)[C@](C)(C=C=C1C[C@H](O)[C@@H]3O[C@]3(CC=C(C)C)[C@@H]1O)C2
InChIInChI=1S/C33H35ClO11/c1-16(2)7-10-31-24(37)18(13-20(36)25(31)44-31)8-9-29(4)15-30(28(40)42-6)14-22(41-5)32(29,34)27(39)33(30)43-21-12-17(3)11-19(35)23(21)26(38)45-33/h7,9,11-12,14,20,24-25,35-37H,10,13,15H2,1-6H3/t8?,20-,24+,25-,29+,30+,31+,32-,33+/m0/s1
InChIKeyWNDQDJWJVKECHL-FADIPZMBSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis fici (ncbitaxon:393283) - PubMed (23489375)
ChEBI Ontology
Outgoing Relation(s)
Chloropestolide D (CHEBI:217818) is a oxacycle (CHEBI:38104)
IUPAC Name 
methyl (1'R,2S,4'S,5'S)-4'-chloro-5'-[2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl]-5-hydroxy-3'-methoxy-5',7-dimethyl-4,8'-dioxospiro[1,3-benzodioxine-2,7'-bicyclo[2.2.2]oct-2-ene]-1'-carboxylate
Manual XrefsDatabases
78437587ChemSpider