input word = C00003610

Metabolite InformationStructural formula
Name Cerberoside
Formula C42H66O18
Mw 858.42491531
CAS RN 11005-70-2
C_ID C00003610 ,
InChIKey GZVMBXDQUQRICT-ORISORTBNA-N
InChICode InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23+,24-,25-,26-,28+,29+,30-,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41-,42+/m1/s1
SMILES C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O)C)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)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)CO)O)O)O)O)O)O)OC)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeCerbera odollam Ref.
PlantaeApocynaceaeThevetia neriifolia Ref.
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