input word = C00002799

Metabolite InformationStructural formula
Name Cascaroside A
Formula C27H32O14
Mw 580.17920573
CAS RN 53823-08-8
C_ID C00002799 ,
InChIKey MNAYRSRTNMVAPR-HTHVAXBJNA-N
InChICode InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
SMILES c1ccc2c(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)c1c([C@H]2[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)cc(cc1O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRhamnaceaeRhamnus purshiana Ref.
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