input word = C00001585

Metabolite InformationStructural formula
Name 2'-O-Glucosylbetanin
Bougainvillein-r-I
Formula C30H36N2O18
Mw 712.19631236
CAS RN 30513-63-4
C_ID C00001585 ,
InChIKey JFSHCYUNIKQIPE-ALQPCFJFNA-N
InChICode InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/t13-,15-,18-,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1
SMILES O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)O)N1
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr Secologanin
Organism
Kingdom Family Species Reference
PlantaeCaryophyllalesBeta vulgaris Ref.
PlantaeNyctaginaceaeBougainvillea x buttiana Mrs. Butt Ref.
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