input word = C00046954

Metabolite InformationStructural formula
Name Thalicoside A3
(+)-Thalicoside A3
Formula C41H68O13
Mw 768.46599226
CAS RN 289664-96-6
C_ID C00046954 ,
InChIKey HNBIXHGSWCKOJJ-GKDXRCHXNA-N
InChICode InChI=1S/C41H68O13/c1-20(23-9-11-36(2,3)54-23)28-21(43)15-39(6)26-8-7-25-37(4,19-51-35-33(49)31(47)30(46)24(16-42)52-35)27(53-34-32(48)29(45)22(44)17-50-34)10-12-40(25)18-41(26,40)14-13-38(28,39)5/h20-35,42-49H,7-19H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,37+,38-,39+,40-,41+/m1/s1
SMILES C[C@@H]([C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1CCC(C)(C)O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeThalictrum minus Ref.
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