input word = C00002738

Metabolite InformationStructural formula
Name Echinacoside
Formula C35H46O20
Mw 786.25824391
CAS RN 82854-37-3
C_ID C00002738 ,
InChIKey FSBUXLDOLNLABB-JZOQHURWNA-N
InChICode 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
SMILES CC1O[C@@H](O[C@@H]2C(O)[C@H](OCCc3ccc(O)c(O)c3)OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeEchinacea angustifolia Ref.
PlantaeBuddlejaceaeBuddleja officinalis Ref.
PlantaeLabiataeMarrubium velutinum Ref.
PlantaeOleaceaeOsmanthus fortunei Ref.
PlantaePlantaginaceaePlantago maritima Ref.
PlantaeRutaceaePhellodendron amurense Ref.
PlantaeScrophulariaceaeRehmannia glutinosa Ref.
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OrganismMarrubium velutinum
ReferenceKarioti,Phytochem.,64,(2003),655