CHEBI:226219 - Chloropupukeanolide E

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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 Chloropupukeanolide E
ChEBI ID CHEBI:226219
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C32H33ClO11
Net Charge 0
Average Mass 629.060
Monoisotopic Mass 628.17114
InChI InChI=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
InChIKey MSCIFXRANQPNQM-AOTXDMKXSA-N
SMILES Cl[C@]12C(=O)C[C@]3(C(=O)OC)[C@]4([C@@]1(O)C(C5=C[C@H](O)[C@H](O)[C@@]67[C@@H]5OC(C)(C)[C@@H]6C7)=C[C@]2(C3)C)OC(=O)C=8C(O)=CC(=CC8O4)C
Metabolite of Species Details
Pestalotiopsis fici (NCBI:txid393283) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78437800 ChemSpider
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