input word = C00064502

Metabolite InformationStructural formula
Name Trijugaoside A
Formula C42H68O15
Mw 812.4558215
CAS RN 701917-61-5
C_ID C00064502
InChIKey OBAYGBKZNSVYPZ-LYUBEXDSSA-N
InChICode InChI=1S/C42H68O15/c1-37(2)12-14-42(36(53)57-35-31(29(49)27(47)22(18-44)55-35)56-34-30(50)28(48)26(46)21(17-43)54-34)15-13-40(6)19(25(42)33(37)52)8-9-24-39(5)16-20(45)32(51)38(3,4)23(39)10-11-41(24,40)7/h8,20-35,43-52H,9-18H2,1-7H3/t20-,21-,22-,23+,24-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,39+,40-,41-,42+/m1/s1
SMILES CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeSalvia trijuga Ref.
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