input word = C00046970

Metabolite InformationStructural formula
Name Watterose G
(-)-Watterose G
Formula C53H62O30
Mw 1178.33259065
CAS RN 292136-35-7
C_ID C00046970 ,
InChIKey OYYVKVLZMQAEQP-PFACHUDVNA-N
InChICode InChI=1S/C53H62O30/c1-23(56)72-20-34-39(65)42(68)44(70)51(76-34)79-46-45(78-37(63)15-11-26-9-13-29(59)31(61)17-26)35(21-73-24(2)57)77-52(47(46)80-50-43(69)41(67)38(64)32(18-54)75-50)83-53(22-74-36(62)14-10-25-8-12-28(58)30(60)16-25)48(40(66)33(19-55)82-53)81-49(71)27-6-4-3-5-7-27/h3-17,32-35,38-48,50-52,54-55,58-61,64-70H,18-22H2,1-2H3/b14-10+,15-11+/t32-,33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48+,50+,51+,52-,53+/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/c2cc(c(cc2)O)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)COC(=O)C)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