input word = C00031210

Metabolite InformationStructural formula
Name Rotundioside F
Formula C48H78O16
Mw 910.52898644
CAS RN 73542-81-1
C_ID C00031210 ,
InChIKey HMEMJYQIFNQSFR-UHFFFAOYNA-N
InChICode InChI=1S/C48H78O16/c1-22-30(51)33(54)36(57)39(59-22)63-38-35(56)32(53)24(20-49)61-41(38)64-37-34(55)31(52)23(2)60-40(37)62-29-12-13-44(7)25(43(29,5)6)10-14-45(8)26(44)11-15-48-27-18-42(3,4)16-17-47(27,21-58-48)28(50)19-46(45,48)9/h11,15,22-41,49-57H,10,12-14,16-21H2,1-9H3/t22-,23-,24-,25+,26+,27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39+,40+,41-,44-,45+,46-,47+,48-/m0/s1
SMILES C1[C@@H](C([C@@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@]3(C=C1)[C@@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)CO3)C)C)C)(C)C)O[C@H]1O[C@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeBupleurum rotundifolium Ref.
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