input word = C00000131

Metabolite InformationStructural formula
Name 5-Methoxyglucobrassicin
5-Methyoxy-3-indolylmethylglucosinolate
Formula C17H22N2O10S2
Mw 478.0715864
CAS RN 87593-00-8
C_ID C00000131 ,
InChIKey VGSOGNUJYYDTSG-MYHJLPKKNA-N
InChICode InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13+/t12-,14-,15+,16-,17+/m1/s1
SMILES c1(ccc2c(c1)c(c[nH]2)C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr
Organism
Kingdom Family Species Reference
PlantaeCruciferaeBrassica oleracea var. botrytis Ref.
PlantaeCruciferaeBrassica oleracea var. gongylodes Ref.
PlantaeCruciferaeIsatis tinctoria Linn Ref.
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OrganismBrassica oleracea var. gongylodes
ReferenceGoetz,Phytochem.,22,(1983),905