input word = C00039403

Metabolite InformationStructural formula
Name Ilexoside LI
Formula C48H76O20
Mw 972.49299487
CAS RN 148031-75-8
C_ID C00039403 ,
InChIKey YWRJCOBEOLLKHX-UHFFFAOYNA-N
InChICode InChI=1S/C48H76O20/c1-43(2)14-16-48(42(62)68-40-34(58)30(54)28(52)22(19-50)64-40)17-15-46(6)20(26(48)37(43)59)8-9-24-45(5)12-11-25(44(3,4)23(45)10-13-47(24,46)7)65-41-36(32(56)31(55)35(66-41)38(60)61)67-39-33(57)29(53)27(51)21(18-49)63-39/h8,21-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)/t21-,22-,23+,24-,25-,26+,27+,28+,29+,30+,31-,32+,33-,34-,35-,36+,37-,39+,40+,41-,45+,46-,47-,48-/m1/s1
SMILES C1(CC[C@@]2([C@H]([C@H]1O)C1=CC[C@H]3[C@]([C@@]1(CC2)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)O)O)C(=O)O)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex rotunda Ref.
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