input word = C00046966

Metabolite InformationStructural formula
Name Watterose C
(-)-Watterose C
Formula C51H60O28
Mw 1120.32711134
CAS RN 292138-20-6
C_ID C00046966 ,
InChIKey MILFPNNQRHTAOJ-PHWPJZGNNA-N
InChICode InChI=1S/C51H60O28/c1-23(55)69-21-33-37(62)40(65)42(67)49(73-33)75-44-43(74-35(60)16-10-24-7-12-27(56)13-8-24)32(20-54)72-50(45(44)76-48-41(66)39(64)36(61)30(18-52)71-48)79-51(22-70-34(59)15-11-25-9-14-28(57)29(58)17-25)46(38(63)31(19-53)78-51)77-47(68)26-5-3-2-4-6-26/h2-17,30-33,36-46,48-50,52-54,56-58,61-67H,18-22H2,1H3/b15-11+,16-10+/t30-,31-,32-,33-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,48+,49+,50-,51+/m1/s1
SMILES [C@@H]1([C@@H]([C@H]([C@@H](O[C@@H]1COC(=O)C)O[C@H]1[C@H](OC(=O)/C=C/c2ccc(cc2)O)[C@H](O[C@@H]([C@@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O[C@@]1(O[C@@H]([C@H]([C@@H]1OC(=O)c1ccccc1)O)CO)COC(=O)/C=C/c1cc(c(cc1)O)O)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygalaceaePolygala wattersii Ref.
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