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CHEBI:213472 - Thielavialide E

ChEBI IDCHEBI:213472
ChEBI NameThielavialide E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC34H40O12
Net Charge0
Average Mass640.682
Monoisotopic Mass640.25198
SMILESCC(=O)O[C@@]1(C)C(=O)C2=C(C[C@@]3(CCC[C@H](C)O3)OC2)/C(=C2\C(=O)[C@@](C)(OC(C)=O)C(=O)C3=C2C[C@@]2(CCC[C@H](C)O2)OC3)C1=O
InChIInChI=1S/C34H40O12/c1-17-9-7-11-33(43-17)13-21-23(15-41-33)27(37)31(5,45-19(3)35)29(39)25(21)26-22-14-34(12-8-10-18(2)44-34)42-16-24(22)28(38)32(6,30(26)40)46-20(4)36/h17-18H,7-16H2,1-6H3/b26-25+/t17-,18-,31-,32-,33-,34-/m0/s1
InChIKeyYAQIROOPLDGZNT-MIGVGBRMSA-N
Species of MetaboliteComponentSourceComments
Thielaviaspecies PA0001 (ncbitaxon:1511729) - PubMed (24882589)
ChEBI Ontology
Outgoing Relation(s)
Thielavialide E (CHEBI:213472) is a benzopyran (CHEBI:22727)
IUPAC Name 
[(3S,5E,6'S,7R)-5-[(3S,6'S,7R)-7-acetyloxy-6',7-dimethyl-6,8-dioxospiro[1,4-dihydroisochromene-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxospiro[1,4-dihydroisochromene-3,2'-oxane]-7-yl] acetate
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