input word = C00001648

Metabolite InformationStructural 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 CCN1C[C@@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccc(OC)cc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Tyr Secologanin
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeAconitum fischeri Ref.
PlantaeRanunculaceaeAconitum sachalinense Ref.
PlantaeRanunculaceaeAconitum subcuneatum Ref.
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