input word = C00057926

Metabolite InformationStructural formula
Name Solidagosaponin XXI
Formula C76H122O37
Mw 1626.76649492
CAS RN 156250-50-9
C_ID C00057926
InChIKey MPCCOHWUALWMNI-UHFFFAOYSA-N
InChICode InChI=1S/C76H122O37/c1-29(79)19-44(84)101-30(2)20-45(85)102-31(3)21-46(86)107-59-34(6)105-69(62(55(59)95)111-67-54(94)51(91)58(33(5)104-67)108-65-56(96)60(39(82)27-100-65)109-66-53(93)50(90)47(87)32(4)103-66)113-70(98)76-18-17-71(7,8)22-36(76)35-13-14-42-72(9)23-37(80)63(73(10,28-78)41(72)15-16-74(42,11)75(35,12)24-43(76)83)112-68-57(97)61(49(89)40(25-77)106-68)110-64-52(92)48(88)38(81)26-99-64/h13,29-34,36-43,47-69,77-83,87-97H,14-28H2,1-12H3
SMILES CC12CC(O)C3(C(OC4OC(C)C(OC(CC(C)OC(CC(C)OC(CC(O)C)=O)=O)=O)C(O)C4OC5OC(C)C(OC6OCC(O)C(OC7OC(C)C(O)C(O)C7O)C6O)C(O)C5O)=O)CCC(C)(C)CC3C1=CCC8C9(C)CC(O)C(OC%10C(O)C(OC%11OCC(O)C(O)C%11O)C(O)C(CO)O%10)C(C)(CO)C9CCC28C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeSolidago virga-aurea Ref.
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