input word =
C00001648
Metabolite Information
Structural formula
Name
Jesaconitine
Formula
C35H49NO12
Mw
675.32547604
CAS RN
16298-90-1
C_ID
C00001648 ,
InChIKey
MGTJNQWIXFSPLC-OEYKFGNZNA-N
InChICode
InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,32+,33-,34+,35+/m1/s1
SMILES
C([C@]12[C@@H]3[C@@]4([C@H](C[C@H]1O)OC)[C@H]1[C@H]5[C@]([C@@H]([C@H]3OC)[C@H]4N(C2)CC)([C@H]([C@@H]([C@]([C@@H]5OC(=O)c2ccc(cc2)OC)(C1)O)OC)O)OC(=O)C)OC
Start Substs in Alk. Biosynthesis (Prediction)
L-Trp
L-Tyr
Secologanin
Organism
Kingdom
Family
Species
Reference
Plantae
Ranunculaceae
Aconitum fischeri
Ref.
Plantae
Ranunculaceae
Aconitum sachalinense
Ref.
Plantae
Ranunculaceae
Aconitum subcuneatum
Ref.
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