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CHEBI:216291 - Chloropupukeananin

ChEBI IDCHEBI:216291
ChEBI NameChloropupukeananin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H35ClO11
Net Charge0
Average Mass643.085
Monoisotopic Mass642.18679
SMILESCOC(=O)[C@@]12C=C(OC)[C@@]3(Cl)[C@@](O)(C1=O)C(C1=C[C@H](O)[C@@H]4O[C@]4(CC=C(C)C)[C@@H]1OC(=O)c1c(O)cc(C)cc1O)=C[C@@]3(C)C2
InChIInChI=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
InChIKeyMEGLUXFWKWGEGT-BYNRCSGHSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis fici (ncbitaxon:393283) - PubMed (18314997)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
78438635ChemSpider