input word = C00040916

Metabolite InformationStructural formula
Name Cheiranthoside IV
(+)-Cheiranthoside IV
Formula C37H54O14
Mw 722.35135643
CAS RN 220181-78-2
C_ID C00040916 ,
InChIKey JPDBUGXWRYMUSG-WQRLSDMFNA-N
InChICode InChI=1S/C37H54O14/c1-18-29(41)30(42)31(43)33(48-18)51-32-19(2)47-28(14-26(32)49-20(3)39)50-22-5-10-35(17-38)24-6-9-34(4)23(21-13-27(40)46-16-21)8-12-37(34,45)25(24)7-11-36(35,44)15-22/h13,17-19,22-26,28-33,41-45H,5-12,14-16H2,1-4H3/t18-,19+,22-,23+,24-,25+,26-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-/m0/s1
SMILES C1[C@H]2[C@H]([C@@]3([C@](C1)([C@H](CC3)C1=CC(=O)OC1)C)O)CC[C@]1([C@@]2(CC[C@@H](C1)O[C@@H]1O[C@@H]([C@H]([C@H](C1)OC(=O)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeErysimum chelranthoides Ref.
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OrganismErysimum chelranthoides
ReferenceLei,Phytochem.,49,(1998),1801