input word = C00056081

Metabolite InformationStructural formula
Name Polygonumin A
Formula C36H40O11
Mw 648.25706212
CAS RN 362673-14-1
C_ID C00056081
InChIKey YFGSDNFZCGKMGR-JPOKPANHSA-N
InChICode InChI=1S/C36H40O11/c1-32(2)24-16-25(38)35(5)23(11-13-33(3)29(20-12-14-43-18-20)45-31(41)30-36(33,35)47-30)34(24,4)26(17-28(40)46-32)44-27(39)10-8-19-7-9-21(37)22(15-19)42-6/h7-10,12,14-15,18,23-24,26,29-30,37H,11,13,16-17H2,1-6H3/b10-8+/t23-,24+,26+,29+,30-,33+,34-,35+,36-/m1/s1
SMILES COc1cc(/C=C/C(=O)O[C@H]2CC(=O)OC(C)(C)[C@@H]3CC(=O)[C@]4(C)[C@H](CC[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@]654)[C@@]23C)ccc1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygonaceaePolygonum minus Ref.
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