input word = C00000896

Metabolite InformationStructural formula
Name Scopadulin
Formula C27H36O5
Mw 440.25627426
CAS RN 129058-58-8
C_ID C00000896 ,
InChIKey GXCQICDRLAVBPY-KTFYCXEINA-N
InChICode InChI=1S/C27H36O5/c1-24(23(29)30)10-7-11-25(2)21(24)20(32-22(28)17-8-5-4-6-9-17)15-18-14-19-16-27(18,25)13-12-26(19,3)31/h4-6,8-9,18-21,31H,7,10-16H2,1-3H3,(H,29,30)/t18-,19-,20-,21+,24-,25+,26-,27+/m1/s1
SMILES C1C[C@]([C@H]2[C@](C1)([C@]13[C@@H](C[C@H]2OC(=O)c2ccccc2)C[C@H](C1)[C@@](CC3)(O)C)C)(C(=O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePlantaginaceaeScoparia dulcis Ref.
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