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CHEBI:199672 - Chloropupukeanolide A

ChEBI IDCHEBI:199672
ChEBI NameChloropupukeanolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H35ClO11
Net Charge0
Average Mass643.085
Monoisotopic Mass642.18679
SMILESCOC(=O)[C@]12C[C@@H](OC)[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/C33H35ClO11/c1-15(2)7-8-30-24-17(11-20(36)25(30)42-30)18-12-28(4)14-29(27(38)40-6)13-22(39-5)31(28,34)32(18,45-44-24)33(29)41-21-10-16(3)9-19(35)23(21)26(37)43-33/h7,9-12,20,22,24-25,35-36H,8,13-14H2,1-6H3/t20-,22+,24+,25-,28-,29-,30+,31-,32+,33+/m0/s1
InChIKeyHKLJTOFDHIFETB-VZDNXQFBSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis fici (ncbitaxon:393283) - PubMed (20066325)
ChEBI Ontology
Outgoing Relation(s)
Chloropupukeanolide A (CHEBI:199672) 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'-dihydroxy-17'-methoxy-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
78436528ChemSpider