input word = C00046876

Metabolite InformationStructural formula
Name Reiniose G
(-)-Reiniose G
Formula C53H62O28
Mw 1146.3427614
CAS RN 162478-57-1
C_ID C00046876 ,
InChIKey YFSGWKMZYCREJF-GPWBNTMUNA-N
InChICode InChI=1S/C53H62O28/c1-25(56)70-22-34-39(63)42(66)44(68)51(74-34)77-46-45(76-37(61)19-13-28-10-16-31(59)17-11-28)35(23-71-26(2)57)75-52(47(46)78-50-43(67)41(65)38(62)32(20-54)73-50)81-53(24-72-36(60)18-12-27-8-14-30(58)15-9-27)48(40(64)33(21-55)80-53)79-49(69)29-6-4-3-5-7-29/h3-19,32-35,38-48,50-52,54-55,58-59,62-68H,20-24H2,1-2H3/b18-12+,19-13+/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/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)COC(=O)C)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygalaceaePolygala glomerata Ref.
PlantaePolygalaceaePolygala nitida Ref.
PlantaePolygalaceaePolygala wattersii Ref.
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OrganismPolygala nitida
ReferenceYang, et al., CTHD, 33, (2002), 954