input word = C00038705

Metabolite InformationStructural formula
Name Cardenolide N-4
Formula C32H48O9
Mw 576.32983313
CAS RN 946837-93-0
C_ID C00038705 ,
InChIKey JLPDBLFIVFSOCC-GHCKYSFJNA-N
InChICode InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24-,25+,27+,28+,29+,30+,31-,32+/m1/s1
SMILES C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@@]2([C@](CC1)([C@H]([C@H](C2)OC(=O)C)C1=CC(=O)OC1)C)O)C)O[C@@H]1O[C@@H]([C@@H]([C@@H](C1)OC)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeNerium oleander Ref.
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