input word = C00031218

Metabolite InformationStructural formula
Name Rotundioside P
(-)-Rotundioside P
Formula C48H80O18
Mw 944.53446575
CAS RN 925673-71-8
C_ID C00031218 ,
InChIKey XPHDHOYBIAHVBU-ACVSYWJONA-N
InChICode InChI=1S/C48H80O18/c1-21-31(54)34(57)37(66-42-38(35(58)33(56)26(18-49)63-42)65-40-36(59)32(55)24(51)19-61-40)41(62-21)64-30-11-12-45(6)27(44(30,4)5)10-13-46(7)39(45)25(60-9)14-22-23-15-43(2,3)28(52)17-48(23,20-50)29(53)16-47(22,46)8/h14,21,23-42,49-59H,10-13,15-20H2,1-9H3/t21-,23+,24-,25+,26-,27+,28-,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,45+,46-,47-,48-/m1/s1
SMILES C1([C@@H](C[C@]2([C@@H](C1)C1=C[C@@H]([C@H]3[C@]([C@@]1(C[C@H]2O)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(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]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)C)C)C)OC)CO)O)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeBupleurum rotundifolium Ref.
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