input word = C00005770

Metabolite InformationStructural formula
Name Mearnsetin 3-galactosyl-(1->4)-galactoside
Formula C28H32O18
Mw 656.15886422
CAS RN 73815-16-4
C_ID C00005770 ,
InChIKey ZBZXUVASLIBHBO-GUHFSYTENA-N
InChICode InChI=1S/C28H32O18/c1-41-24-11(33)2-8(3-12(24)34)23-26(18(36)16-10(32)4-9(31)5-13(16)42-23)46-28-22(40)20(38)25(15(7-30)44-28)45-27-21(39)19(37)17(35)14(6-29)43-27/h2-5,14-15,17,19-22,25,27-35,37-40H,6-7H2,1H3/t14-,15-,17-,19+,20-,21+,22-,25-,27-,28-/m0/s1
SMILES c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)c1cc(c(c(c1)O)OC)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeVitex negundo Ref.
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