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CHEBI:199597 - Chloropupukeanolide D

ChEBI IDCHEBI:199597
ChEBI NameChloropupukeanolide D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H35ClO11
Net Charge0
Average Mass643.085
Monoisotopic Mass642.18679
SMILESCOC(=O)[C@]12C=C(OC)[C@@]3(Cl)[C@](O)(C(C4=C[C@H](O)[C@@H]5O[C@]5(CC=C(C)C)[C@@H]4O)=C[C@@]3(C)C1)[C@]21OC(=O)c2c(O)cc(C)cc2O1
InChIInChI=1S/C33H35ClO11/c1-15(2)7-8-30-24(37)17(11-20(36)25(30)44-30)18-12-28(4)14-29(27(39)42-6)13-22(41-5)31(28,34)32(18,40)33(29)43-21-10-16(3)9-19(35)23(21)26(38)45-33/h7,9-13,20,24-25,35-37,40H,8,14H2,1-6H3/t20-,24+,25-,28-,29-,30+,31-,32+,33+/m0/s1
InChIKeyYSIJCTYIYPFVHE-NOIYWPFKSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis fici (ncbitaxon:393283) - PubMed (21305627)
ChEBI Ontology
Outgoing Relation(s)
Chloropupukeanolide D (CHEBI:199597) is a phenols (CHEBI:33853)
IUPAC Name 
methyl (1'S,2R,3'S,6'R,7'S)-7'-chloro-4'-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3',5-dihydroxy-8'-methoxy-6',7-dimethyl-4-oxospiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]deca-4,8-diene]-1'-carboxylate
Manual XrefsDatabases
78436516ChemSpider