input word = C00059563

Metabolite InformationStructural formula
Name 6'-O-Feruloyl-2'-O-glucosylbetanin
Formula C40H44N2O21
Mw 888.24365649
CAS RN 1286196-10-8
C_ID C00059563
InChIKey FETQYGWUBBBXPV-AWYSJPFXSA-N
InChICode InChI=1S/C40H44N2O21/c1-58-25-10-16(2-4-23(25)44)3-5-29(46)59-15-28-31(48)33(50)35(63-39-34(51)32(49)30(47)27(14-43)61-39)40(62-28)60-26-12-18-11-22(38(56)57)42(21(18)13-24(26)45)7-6-17-8-19(36(52)53)41-20(9-17)37(54)55/h2-8,10,12-13,20,22,27-28,30-35,39-40,43-45,47-51H,9,11,14-15H2,1H3,(H,52,53)(H,54,55)(H,56,57)/t20-,22-,27+,28+,30+,31+,32-,33-,34+,35+,39-,40+/m0/s1
SMILES COc1cc(C=CC(=O)OCC2OC(Oc3cc4c(cc3O)N(C=CC3=CC(C(=O)O)=NC(C(=O)O)C3)C(C(=O)O)C4)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)ccc1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCaryophyllalesBeta vulgaris Ref.
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