input word = C00002628

Metabolite InformationStructural formula
Name Simplexoside
Formula C26H30O11
Mw 518.1788118
CAS RN 74061-78-2
C_ID C00002628 ,
InChIKey USVLFVSHBLNSOC-XOZWWHMGNA-N
InChICode InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22+,23-,24+,25+,26+/m0/s1
SMILES [C@@H]12[C@@H]([C@H](OC1)c1cc(c(cc1)O[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)OC)CO[C@@H]2c1cc2c(cc1)OCO2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAcanthaceaeJusticia simplex Ref.
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