input word = C00040527

Metabolite InformationStructural formula
Name Tragopogonoside H
Formula C57H82O22
Mw 1118.52977431
CAS RN 142784-47-2
C_ID C00040527 ,
InChIKey RQWKIMYFRBWINY-GXDHUFHONA-N
InChICode InChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-49-45(38(63)30(60)25-73-49)76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)28(22-52)27-11-13-34-54(5)17-16-36(53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)61)75-50-46(42(67)41(66)44(77-50)47(69)70)78-48-43(68)40(65)39(64)32(24-58)74-48/h9-12,14,21,28,30,32-36,38-46,48-50,58-61,63-68H,13,15-20,22-25H2,1-8H3,(H,69,70)/b14-10+/t28-,30+,32-,33-,34+,35-,36-,38-,39+,40+,41+,42+,43-,44-,45+,46+,48-,49+,50+,54-,55+,56+,57+/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/c1ccc(c(c1)OC)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[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeTragopogon pratensis Ref.
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