input word = C00057968

Metabolite InformationStructural formula
Name Tuberoside A
Formula C48H76O19
Mw 956.49808025
CAS RN 178894-82-1
C_ID C00057968
InChIKey VQIUANBMNYRFDG-XMEVJXKBSA-N
InChICode InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-34(57)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)32(55)36(37(66-41)38(59)60)65-39-33(56)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1
SMILES CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBasellaceaeUllucus tuberosus Ref.
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