input word = C00050223

Metabolite InformationStructural formula
Name Scupontin A
(-)-Scupontin A
Formula C32H46O12
Mw 622.29892693
CAS RN 188846-80-2
C_ID C00050223 ,
InChIKey LMCIEDDINVKNGF-IWJORZHJNA-N
InChICode InChI=1S/C32H46O12/c1-17-9-26(43-21(5)34)32(16-39-27(36)10-19(3)42-28(37)11-18(2)41-20(4)33)24(13-23(35)14-31(32)15-40-31)30(17,6)25-12-22-7-8-38-29(22)44-25/h7-8,17-19,22-26,29,35H,9-16H2,1-6H3/t17-,18+,19+,22-,23-,24-,25+,26+,29-,30+,31+,32+/m1/s1
SMILES [C@H]1(C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]1C[C@@H]3[C@@H](O1)OC=C3)C[C@H](C[C@]12OC1)O)COC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C)OC(=O)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeScutellaria pontica Ref.
zoom in