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CHEBI:207995 - Chloropupukeanone A

ChEBI IDCHEBI:207995
ChEBI NameChloropupukeanone A
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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)(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/C32H33ClO11/c1-14(2)6-7-30-23(43-25(38)22-18(34)8-15(3)9-19(22)35)16(10-20(36)24(30)44-30)17-11-28(4)13-29(27(40)42-5)12-21(37)32(28,33)31(17,41)26(29)39/h6,8-11,20,23-24,34-36,41H,7,12-13H2,1-5H3/t20-,23+,24-,28-,29+,30+,31-,32-/m0/s1
InChIKeyOREOZQNTHRYERA-VNELKZGHSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis fici (ncbitaxon:393283) - PubMed (20066325)
ChEBI Ontology
Outgoing Relation(s)
Chloropupukeanone A (CHEBI:207995) has functional parent salicylic acid (CHEBI:16914)
Chloropupukeanone A (CHEBI:207995) is a benzoate ester (CHEBI:36054)
Chloropupukeanone A (CHEBI:207995) 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-6-methyl-2,8-dioxotricyclo[4.3.1.03,7]dec-4-ene-1-carboxylate
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78438437ChemSpider