input word = C00036791

Metabolite InformationStructural formula
Name Barbatoside A
Barbatoside A(Campanula barbata)
Formula C28H40O18
Mw 664.22146448
CAS RN 342641-86-5
C_ID C00036791 ,
InChIKey YDMRZBOHBKNSOH-WCIDCAKYNA-N
InChICode InChI=1S/C28H40O18/c1-28(8-17(32)33,46-27-24(40)22(38)20(36)16(11-30)44-27)9-18(34)42-5-3-4-12-6-13(31)25(14(7-12)41-2)45-26-23(39)21(37)19(35)15(10-29)43-26/h3-4,6-7,15-16,19-24,26-27,29-31,35-40H,5,8-11H2,1-2H3,(H,32,33)/b4-3+/t15-,16-,19-,20-,21+,22+,23-,24-,26-,27+,28+/m1/s1
SMILES c1(c(c(cc(c1)/C=C/COC(=O)C[C@@](O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(CC(=O)O)C)O)O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCampanulaceae/LobeliaceaeCampanula barbata L. Ref.
PlantaeCaryophyllaceaeDianthus barbatus Ref.
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