input word = C00045196

Metabolite InformationStructural formula
Name 7-O-6'-O-Malonylcachinesidic acid
Formula C19H24O13
Mw 460.12169086
CAS RN 427898-95-1
C_ID C00045196 ,
InChIKey ZILVNWQDAWWXCU-UHFFFAOYNA-N
InChICode InChI=1S/C19H24O13/c1-19(27)9-2-6-7(16(25)26)4-29-17(12(6)19)32-18-15(24)14(23)13(22)8(30-18)5-28-10(20)3-11(21)31-9/h4,6,8-9,12-15,17-18,22-24,27H,2-3,5H2,1H3,(H,25,26)/t6-,8+,9-,12-,13+,14-,15-,17-,18+,19-/m1/s1
SMILES [C@@H]12O[C@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1[C@H]3[C@H](C[C@H]([C@@]3(C)O)OC(=O)CC(=O)OC2)C(=CO1)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeAjuga pseudoiva Ref.
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OrganismAjuga pseudoiva
ReferenceChaari,J.Nat.Prod.,65,(2002),618