input word = C00058550

Metabolite InformationStructural formula
Name Javanicinoside J
Formula C29H44O13
Mw 600.27819149
CAS RN 141238-29-1
C_ID C00058550
InChIKey LFIFGIBCTWCBFG-MGUQWBQLSA-N
InChICode InChI=1S/C29H44O13/c1-11-7-14(38-6)24(36)27(3)13(11)8-17-28(4)16(29(5,37)25(39-12(2)31)22(35)23(27)28)9-18(41-17)42-26-21(34)20(33)19(32)15(10-30)40-26/h7,11,13,15-23,25-26,30,32-35,37H,8-10H2,1-6H3/t11-,13+,15-,16-,17-,18+,19-,20+,21-,22+,23-,25-,26+,27+,28-,29+/m1/s1
SMILES COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@](C)(O)[C@H](OC(C)=O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSimaroubaceaePicrasma javanica Ref.
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