input word = C00006824

Metabolite InformationStructural formula
Name Malonylshisonin
Formula C39H39O21
Mw 843.19838331
CAS RN 129932-00-9
C_ID C00006824 ,
InChIKey HCZDGTUAMVKZNE-NZGPRJMWNA-O
InChICode InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27+,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1ccc(cc1)O)O)O)O)c1ccc(c(c1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)COC(=O)CC(=O)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeHyacinthaceaeHyacinthus orientalis Ref.
PlantaeLabiataeAgastache aurantiaca Ref.
PlantaeLabiataeHyptis eriocephala Ref.
PlantaeLabiataeLamium spp. Ref.
PlantaeLabiataeLavandula stoechas Ref.
PlantaeLabiataePerilla ocimoides var.crispa Ref.
PlantaeLabiataePhlomis tuberosa Ref.
PlantaeLabiataePrunella spp. Ref.
PlantaeLabiataeSalvia spp. Ref.
PlantaeLabiataeSatureja fruticosa Ref.
PlantaeLabiataeStachys spp. Ref.
zoom in