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CHEBI:226219 - Chloropupukeanolide E

ChEBI IDCHEBI:226219
ChEBI NameChloropupukeanolide E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H33ClO11
Net Charge0
Average Mass629.058
Monoisotopic Mass628.17114
SMILESCOC(=O)[C@]12CC(=O)[C@@]3(Cl)[C@](O)(C(C4=C[C@H](O)[C@H](O)[C@]56C[C@H]5C(C)(C)O[C@H]46)=C[C@@]3(C)C1)[C@]21OC(=O)c2c(O)cc(C)cc2O1
InChIInChI=1S/C32H33ClO11/c1-13-6-16(34)21-18(7-13)42-32(44-24(21)38)28(25(39)41-5)11-20(36)30(33)27(4,12-28)9-15(31(30,32)40)14-8-17(35)22(37)29-10-19(29)26(2,3)43-23(14)29/h6-9,17,19,22-23,34-35,37,40H,10-12H2,1-5H3/t17-,19-,22-,23+,27-,28-,29-,30-,31+,32+/m0/s1
InChIKeyMSCIFXRANQPNQM-AOTXDMKXSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis fici (ncbitaxon:393283) - PubMed (21305627)
ChEBI Ontology
Outgoing Relation(s)
Chloropupukeanolide E (CHEBI:226219) is a phenols (CHEBI:33853)
IUPAC Name 
methyl (1'S,2R,3'S,6'R,7'S)-4'-[(1aR,3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-1a,3a,6,7-tetrahydro-1H-cyclopropa[c][1]benzouran-4-yl]-7'-chloro-3',5-dihydroxy-6',7-dimethyl-4,8'-dioxospiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]dec-4-ene]-1'-carboxylate
Manual XrefsDatabases
78437800ChemSpider