input word = C00011086

Metabolite InformationStructural formula
Name Violdelphin
Formula C53H59O30
Mw 1175.30911555
CAS RN 126417-59-2
C_ID C00011086 ,
InChIKey YODABPUZPVYDEF-SHRLHFKWNA-O
InChICode InChI=1S/C53H58O30/c1-18-34(58)39(63)43(67)50(76-18)75-17-33-38(62)42(66)46(70)53(83-33)80-30-14-25-26(55)12-24(13-29(25)79-47(30)21-10-27(56)35(59)28(57)11-21)78-52-45(69)41(65)37(61)32(82-52)16-74-49(72)20-4-8-23(9-5-20)77-51-44(68)40(64)36(60)31(81-51)15-73-48(71)19-2-6-22(54)7-3-19/h2-14,18,31-34,36-46,50-53,58,60-70H,15-17H2,1H3,(H4-,54,55,56,57,59,71)/p+1/t18-,31-,32+,33-,34+,36-,37-,38-,39-,40+,41+,42-,43+,44-,45-,46-,50-,51-,52-,53-/m1/s1
SMILES c1(c2c(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)COC(=O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)c1ccc(cc1)O)O)O)O)O)O)O)[o+]c(c(c2)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)C)O)O)O)O)O)O)c1cc(c(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeAconitum chinense Ref.
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OrganismAconitum chinense
ReferenceTakeda,Phytochem.,36,(1994),613