input word = C00040529

Metabolite InformationStructural formula
Name Tragopogonsaponin C
Formula C51H72O17
Mw 956.47695088
CAS RN 134361-66-3
C_ID C00040529 ,
InChIKey CQLXSSXKONOTMU-GXDHUFHONA-N
InChICode InChI=1S/C51H72O17/c1-46(2)19-20-51(45(62)68-44-41(36(56)29(53)24-64-44)66-35(55)14-10-25-9-12-28(52)30(21-25)63-8)27(22-46)26-11-13-32-48(5)17-16-34(65-43-39(59)37(57)38(58)40(67-43)42(60)61)47(3,4)31(48)15-18-49(32,6)50(26,7)23-33(51)54/h9-12,14,21,27,29,31-34,36-41,43-44,52-54,56-59H,13,15-20,22-24H2,1-8H3,(H,60,61)/b14-10+/t27-,29+,31-,32+,33-,34+,36+,37-,38+,39-,40-,41-,43-,44+,48+,49+,50+,51+/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)OC(=O)/C=C/c1cc(c(cc1)O)OC)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 porrifolius Ref.
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