CHEBI:181647 - Specioside

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ChEBI Name Specioside
ChEBI ID CHEBI:181647
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H28O12
Net Charge 0
Average Mass 508.476
Monoisotopic Mass 508.15808
InChI InChI=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
InChIKey SKNVKBJSSSJNCI-UIBFFPKISA-N
SMILES O1[C@]2([C@@]1([C@@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@]4([C@@]2([C@@H](OC=C4)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H])[H])[H])CO
ChEBI Ontology
Outgoing 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 Xref Database
10122977 ChemSpider
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Registry Number Type Source
72514-90-0 CAS Registry Number ChemIDplus