CHEBI:216291 - Chloropupukeananin

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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 Chloropupukeananin
ChEBI ID CHEBI:216291
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H35ClO11
Net Charge 0
Average Mass 643.080
Monoisotopic Mass 642.18679
InChI InChI=1S/C33H35ClO11/c1-15(2)7-8-31-24(44-26(38)23-19(35)9-16(3)10-20(23)36)17(11-21(37)25(31)45-31)18-12-29(4)14-30(28(40)43-6)13-22(42-5)33(29,34)32(18,41)27(30)39/h7,9-13,21,24-25,35-37,41H,8,14H2,1-6H3/t21-,24+,25-,29-,30+,31+,32-,33-/m0/s1
InChIKey MEGLUXFWKWGEGT-BYNRCSGHSA-N
SMILES Cl[C@]12C(OC)=C[C@]3(C(=O)OC)C([C@@]1(O)C(C4=C[C@H](O)[C@H]5[C@@]([C@@H]4OC(=O)C6=C(O)C=C(C)C=C6O)(O5)CC=C(C)C)=C[C@]2(C3)C)=O
Metabolite of Species Details
Pestalotiopsis fici (NCBI:txid393283) See: PubMed
ChEBI Ontology
Outgoing Chloropupukeananin (CHEBI:216291) has functional parent salicylic acid (CHEBI:16914)
Chloropupukeananin (CHEBI:216291) is a benzoate ester (CHEBI:36054)
Chloropupukeananin (CHEBI:216291) is a phenols (CHEBI:33853)
IUPAC Name
methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-(2,6-dihydroxy-4-methylbenzoyl)oxy-5-hydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[4.3.1.03,7]deca-4,8-diene-1-carboxylate
Manual Xref Database
78438635 ChemSpider
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