input word = C00031207

Metabolite InformationStructural formula
Name Rotundifolioside I
(-)-Rotundifolioside I
Formula C47H76O16
Mw 896.51333638
CAS RN 626253-86-9
C_ID C00031207 ,
InChIKey RHHWBSQGVOHKJH-KKLOOJAANA-N
InChICode InChI=1S/C47H76O16/c1-21-9-15-46-20-58-47(38(46)22(21)2)16-11-27-43(6)13-12-29(42(4,5)26(43)10-14-44(27,7)45(47,8)17-28(46)50)61-40-36(33(54)30(51)23(3)59-40)63-41-37(34(55)32(53)25(18-48)60-41)62-39-35(56)31(52)24(49)19-57-39/h11,16,21-41,48-56H,9-10,12-15,17-20H2,1-8H3/t21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,43+,44-,45+,46+,47?/m1/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[C@H]([C@@H]1C)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]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeBupleurum rotundifolium Ref.
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OrganismBupleurum rotundifolium
ReferenceFujioka,Chem.Pharm.Bull.,54,(2006),1694