input word = C00057859

Metabolite InformationStructural formula
Name Tragopogonsaponin Q
Formula C56H82O20
Mw 1074.53994506
CAS RN 134361-76-5
C_ID C00057859
InChIKey FHXCKSCAVVICTO-XNTDXEJSSA-N
InChICode InChI=1S/C56H82O20/c1-51(2)20-21-56(30(22-51)29-13-14-35-53(5)18-17-36(60)52(3,4)34(53)16-19-54(35,6)55(29,7)23-37(56)61)50(69)76-49-46(45(31(59)26-70-49)75-48-44(68)42(66)40(64)33(25-58)73-48)74-38(62)15-10-27-8-11-28(12-9-27)71-47-43(67)41(65)39(63)32(24-57)72-47/h8-13,15,30-37,39-49,57-61,63-68H,14,16-26H2,1-7H3/b15-10+
SMILES CC1(C)CCC2(C(=O)OC3OCC(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC(=O)/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeTragopogon porrifolius Ref.
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