input word = C00031730

Metabolite InformationStructural formula
Name Deoxytrillenoside A
Formula C47H70O23
Mw 1002.43078855
CAS RN 77658-50-5
C_ID C00031730 ,
InChIKey DTEXDRWNOZAWNZ-KCNWMTNZNA-N
InChICode InChI=1S/C47H70O23/c1-16-11-64-47(39(58)29(16)52)17(2)27-22-7-8-23-21(28(22)32(55)36(27)70-47)6-5-19-9-20(49)10-26(45(19,23)4)66-43-38(35(25(51)13-62-43)67-41-33(56)31(54)24(50)12-61-41)69-42-34(57)37(30(53)18(3)65-42)68-44-40(59)46(60,14-48)15-63-44/h5,16-18,20-21,23-27,29-31,33-44,48-54,56-60H,6-15H2,1-4H3/t16-,17-,18-,20+,21+,23-,24+,25-,26+,27+,29+,30-,31-,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,46+,47-/m0/s1
SMILES C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)CCC1=C3C(=O)[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H]([C@H]([C@@H]1O)O)C)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTrilliaceaeTrillium kamtschaticum Ref.
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