input word = C00000128

Metabolite InformationStructural formula
Name 4-Methoxyglucobrassicin
4-Methoxy-3-indolylmethylglucosinolate
Formula C17H22N2O10S2
Mw 478.0715864
CAS RN 83327-21-3
C_ID C00000128 ,
InChIKey IIAGSABLXRZUSE-RUYLRWAENA-N
InChICode InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1
SMILES c1cc(c2c(c1)[nH]cc2C/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-Trp L-Ala
Organism
Kingdom Family Species Reference
PlantaeCapparaceaeCapparis spinosa Ref.
PlantaeCruciferaeArabidopsis thaliana Ref.
PlantaeCruciferaeBrassica juncea Ref.
PlantaeCruciferaeBrassica napus Ref.
PlantaeCruciferaeBrassica napus var. napobrassica Ref.
PlantaeCruciferaeBrassica napus var. purple top Ref.
PlantaeCruciferaeBrassica oleracea var. gongylodes Ref.
PlantaeCruciferaeBrassica rapa Ref.
PlantaeCruciferaeBrassica sp. Ref.
PlantaeCruciferaeCapsella bursa-pastoris Ref.
PlantaeCruciferaeDiplotaxis erucoides Ref.
PlantaeCruciferaeIsatis djurdjura Ref.
PlantaeCruciferaeIsatis tinctoria Ref.
PlantaeCruciferaeMoricandia arvensis Ref.
PlantaeCruciferaeRaphanus sativus Ref.
PlantaeTovariaceaeTovaria pendula Ref.
--Brassicaceae Ref.
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OrganismDiplotaxis erucoides
ReferenceDanielak,Dissertions Pharm.Pharmacol.,21,(1969),563