input word = C00040523

Metabolite InformationStructural formula
Name Tragopogonoside D
Formula C47H74O19
Mw 942.48243018
CAS RN 142784-43-8
C_ID C00040523 ,
InChIKey WUOHYUTZWMVEEG-UHFFFAOYNA-N
InChICode InChI=1S/C47H74O19/c1-42(2)14-15-47(41(60)66-38-34(57)35(22(49)19-61-38)64-39-32(55)29(52)28(51)23(18-48)62-39)21(16-42)20-8-9-25-44(5)12-11-27(63-40-33(56)30(53)31(54)36(65-40)37(58)59)43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-,36+,38+,39+,40-,44-,45-,46-,47+/m1/s1
SMILES C1[C@H](C([C@@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@@H]1[C@]([C@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)C)(C)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeTragopogon pratensis Ref.
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