input word = C00001585

Metabolite InformationStructural formula
Name 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 [C@@H]1([C@@H]([C@H]([C@@H](O[C@H]1CO)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc1c(cc2c(c1)C[C@H](/[N+]/2=C\C=C\1/C[C@H](NC(=C1)C(=O)O)C(=O)O)C(=O)[O-])O)CO)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr Secologanin
Organism
Kingdom Family Species Reference
PlantaeNyctaginaceaeBougainvillea x buttiana Mrs. Butt Ref.
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