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CHEBI:181647 - Specioside

ChEBI IDCHEBI:181647
ChEBI NameSpecioside
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FormulaC24H28O12
Net Charge0
Average Mass508.476
Monoisotopic Mass508.15808
SMILES[H][C@]12[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]1([H])[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@]1([H])O[C@]21CO
InChIInChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
InChIKeySKNVKBJSSSJNCI-UIBFFPKISA-N
ChEBI Ontology
Outgoing Relation(s)
Specioside (CHEBI:181647) is a cinnamate ester (CHEBI:36087)
IUPAC Name 
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
10122977ChemSpider
Registry NumbersSources
CAS:72514-90-0ChemIDplus