input word = C00034029

Metabolite InformationStructural formula
Name Leonticin D
Formula C53H86O23
Mw 1090.55598906
CAS RN 188426-48-4
C_ID C00034029 ,
InChIKey RCCIGUCOKOWWHR-ZGARRZDBNA-N
InChICode InChI=1S/C53H86O23/c1-22-32(58)35(61)39(65)45(71-22)75-42-26(18-54)72-43(41(67)37(42)63)70-20-27-34(60)36(62)40(66)46(73-27)76-47(68)53-15-14-48(2,3)16-24(53)23-8-9-29-49(4)12-11-31(74-44-38(64)33(59)25(56)19-69-44)50(5,21-55)28(49)10-13-51(29,6)52(23,7)17-30(53)57/h8,22,24-46,54-67H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53+/m0/s1
SMILES C1[C@@H]([C@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)C)C)C)(CO)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBerberidaceaeCaulophyllum thalictroides L. Michx. Ref.
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