input word = C00046741

Metabolite InformationStructural formula
Name Fallaxose C
Formula C51H60O27
Mw 1104.33219672
CAS RN 193814-93-6
C_ID C00046741 ,
InChIKey REEHLPRAHRYJDD-MDHLHVHQNA-N
InChICode InChI=1S/C51H60O27/c1-24(55)68-22-33-37(61)40(64)42(66)49(72-33)74-44-43(73-35(59)18-12-26-9-15-29(57)16-10-26)32(21-54)71-50(45(44)75-48-41(65)39(63)36(60)30(19-52)70-48)78-51(23-69-34(58)17-11-25-7-13-28(56)14-8-25)46(38(62)31(20-53)77-51)76-47(67)27-5-3-2-4-6-27/h2-18,30-33,36-46,48-50,52-54,56-57,60-66H,19-23H2,1H3/b17-11+,18-12+/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/c1ccc(cc1)O)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygalaceaePolygala wattersii Ref.
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OrganismPolygala wattersii
ReferenceKobayashi,J.Nat.Prod.,63,(2000),1121