input word = C00014866

Metabolite InformationStructural formula
Name (Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate
Formula C57H59O35
Mw 1303.28368866
CAS RN 289656-01-5
C_ID C00014866 ,
InChIKey YNAGDGFNQJEKFF-UWOUULGPNA-O
InChICode InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1/t30-,31-,32-,36-,37-,38-,40+,41+,42+,43+,44+,45-,46-,50+,51-,52-,54-,55+,56-,57+/m1/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc1cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)c1ccc(cc1)O)O)C(=O)O)O)O)O)O)O)c1ccc(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium schoenoprasum Ref.
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