input word = C00031202

Metabolite InformationStructural formula
Name Rotundifolioside D
(-)-Rotundifolioside D
Formula C47H76O17
Mw 912.508251
CAS RN 626253-95-0
C_ID C00031202 ,
InChIKey FMFFBDMNMHFSEA-YXJUQPIUNA-N
InChICode InChI=1S/C47H76O17/c1-19-9-14-47(18-49)28(20(19)2)22-15-23(50)37-44(6)12-11-27(43(4,5)26(44)10-13-45(37,7)46(22,8)38-39(47)64-38)61-41-35(32(55)29(52)21(3)59-41)63-42-36(33(56)31(54)25(16-48)60-42)62-40-34(57)30(53)24(51)17-58-40/h15,19-21,23-42,48-57H,9-14,16-18H2,1-8H3/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+,44+,45-,46+,47-/m1/s1
SMILES C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=C[C@@H]1O)[C@H]1[C@@]([C@H]3[C@@H]2O3)(CC[C@H]([C@@H]1C)C)CO)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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