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CHEBI:203249 - Chloropupukeanolide B

ChEBI IDCHEBI:203249
ChEBI NameChloropupukeanolide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H33ClO11
Net Charge0
Average Mass629.058
Monoisotopic Mass628.17114
SMILESCOC(=O)[C@]12C[C@@H](O)[C@@]3(Cl)[C@@]4(OO[C@@H]5C(=C[C@H](O)[C@@H]6O[C@]56CC=C(C)C)C4=C[C@@]3(C)C1)[C@]21OC(=O)c2c(O)cc(C)cc2O1
InChIInChI=1S/C32H33ClO11/c1-14(2)6-7-29-23-16(10-19(35)24(29)41-29)17-11-27(4)13-28(26(38)39-5)12-21(36)30(27,33)31(17,44-43-23)32(28)40-20-9-15(3)8-18(34)22(20)25(37)42-32/h6,8-11,19,21,23-24,34-36H,7,12-13H2,1-5H3/t19-,21+,23+,24-,27-,28-,29+,30-,31+,32+/m0/s1
InChIKeyLXBANIVXZDWATL-QWLKSUECSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis fici (ncbitaxon:393283) - PubMed (20066325)
ChEBI Ontology
Outgoing Relation(s)
Chloropupukeanolide B (CHEBI:203249) is a phenols (CHEBI:33853)
IUPAC Name 
methyl (1'S,2R,4'R,5'S,7'S,8'S,13'R,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate
Manual XrefsDatabases
78436983ChemSpider