input word = C00031217

Metabolite InformationStructural formula
Name Rotundioside O
(-)-Rotundioside O
Formula C48H76O17
Mw 924.508251
CAS RN 925673-62-7
C_ID C00031217 ,
InChIKey RYKWBOUIIFTUAC-WPEZYQOYNA-N
InChICode InChI=1S/C48H76O17/c1-21-30(52)33(55)36(58)39(60-21)64-38-35(57)32(54)23(19-49)62-41(38)65-37-34(56)31(53)22(2)61-40(37)63-29-12-13-44(7)24(43(29,5)6)10-14-45(8)25(44)11-15-48-26-16-42(3,4)27(50)18-47(26,20-59-48)28(51)17-46(45,48)9/h11,15,21-26,28-41,49,51-58H,10,12-14,16-20H2,1-9H3/t21-,22+,23+,24-,25+,26+,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)(CC(=O)C(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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