CHEBI:4745 - echinacoside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name echinacoside
ChEBI ID CHEBI:4745
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C35H46O20
Net Charge 0
Average Mass 786.729
Monoisotopic Mass 786.25824
InChI InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
InChIKey FSBUXLDOLNLABB-ISAKITKMSA-N
SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
ChEBI Ontology
Outgoing echinacoside (CHEBI:4745) is a oligosaccharide (CHEBI:50699)
Incoming Echinacea extract (CHEBI:83160) has part echinacoside (CHEBI:4745)
Synonym Source
Echinacoside KEGG COMPOUND
Manual Xrefs Databases
C00002738 KNApSAcK
C10450 KEGG COMPOUND
View more database links
Registry Number Type Source
82854-37-3 CAS Registry Number KEGG COMPOUND
Last Modified
26 September 2014