input word = C00003582

Metabolite InformationStructural formula
Name Officinalisnin I
Formula C45H76O19
Mw 920.49808025
CAS RN 57944-18-0
C_ID C00003582 ,
InChIKey SORUXVRKWOHYEO-GOSSFOEINA-N
InChICode InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39+,40-,41+,42+,43+,44+,45-/m1/s1
SMILES C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H]1[C@H](C2)O[C@@]([C@H]1C)(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)C)C)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsparagaceaeAsparagus officinalis Ref.
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