input word = C00058011

Metabolite InformationStructural formula
Name 6'''-O-Sinapoylsaponarin
Formula C38H40O19
Mw 800.2163791
CAS RN 212271-11-9
C_ID C00058011
InChIKey AGLOWEFNIHNCIZ-MTNBZWSSSA-N
InChICode InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-14-25-31(45)34(48)36(50)38(57-25)56-21-12-20-27(18(41)11-19(54-20)16-4-6-17(40)7-5-16)32(46)28(21)37-35(49)33(47)30(44)24(13-39)55-37/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+/t24-,25-,30-,31-,33+,34+,35-,36-,37+,38?/m1/s1
SMILES COc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePoaceaeHordeum vulgare var. nudum Ref.
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