input word = C00006774

Metabolite InformationStructural formula
Name Monodemalonylmonardaein
Formula C39H39O20
Mw 827.20346869
CAS RN 101205-00-9
C_ID C00006774 ,
InChIKey SVWGZAOFZPHNJL-NZGPRJMWNA-O
InChICode InChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-39,47-52H,14-16H2,(H3-,40,41,42,43,44,45)/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(cc1)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 officinalis Ref.
PlantaeLabiataeAgastache aurantiaca Ref.
PlantaeLabiataeHyptis eriocephala Ref.
PlantaeLabiataeMonarda didyma Ref.
PlantaeLabiataeSalvia coccinea Ref.
PlantaeLabiataeSalvia greggii Ref.
PlantaeLabiataeSalvia splendens Ref.
PlantaeLabiataeStachys officinalis Ref.
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