input word = C00000126

Metabolite InformationStructural formula
Name Neoglucobrassicin
1-Methoxy-3-indolylmethylglucosinolate
Formula C17H22N2O10S2
Mw 478.0715864
CAS RN 5187-84-8
C_ID C00000126 ,
InChIKey PKKMITFKYRCCOL-BVKAAXGWNA-N
InChICode InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1
SMILES c1ccc2c(c1)n(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
Organism
Kingdom Family Species Reference
PlantaeCapparaceaeCapparis ovata Ref.
PlantaeCapparaceaeCapparis spinosa Ref.
PlantaeCapparaceaeCleome anomala Ref.
PlantaeCapparaceaeCleome graveolens Ref.
PlantaeCapparaceaeCleome monophylla Ref.
PlantaeCapparaceaeCleome trachysperma Ref.
PlantaeCleomaceaeGynandropsis adenocarpa Ref.
PlantaeCleomaceaeGynandropsis grandiflora Ref.
PlantaeCleomaceaeGynandropsis gynandra Ref.
PlantaeCleomaceaeGynandropsis macrophylla Ref.
PlantaeCleomaceaeGynandropsis pentaphylla Ref.
PlantaeCleomaceaeGynandropsis speciosa Ref.
PlantaeCleomaceaeGynandropsis trichopus Ref.
PlantaeCruciferaeArabidopsis thaliana Ref.
PlantaeCruciferaeBarbarea praecox Ref.
PlantaeCruciferaeBarbarea vulgaris Ref.
PlantaeCruciferaeBrassica napus Ref.
PlantaeCruciferaeBrassica napus var. napobrassica Ref.
PlantaeCruciferaeBrassica oleracea Ref.
PlantaeCruciferaeBrassica oleracea L. var. botrytis subvar. Cauliflora DC Ref.
PlantaeCruciferaeBrassica oleracea var. botrytis Ref.
PlantaeCruciferaeBrassica oleracea var. gemmifera Ref.
PlantaeCruciferaeBrassica oleracea var. gongylodes Ref.
PlantaeCruciferaeBrassica rapa Ref.
PlantaeCruciferaeBrassica spp. Ref.
PlantaeCruciferaeBrassica sprouts Ref.
PlantaeCruciferaeCochlearia officinalis Ref.
PlantaeCruciferaeConringia orientalis Ref.
PlantaeCruciferaeDiplotaxis erucoides Ref.
PlantaeCruciferaeIsatis djurdjura Ref.
PlantaeCruciferaeIsatis indigotica Ref.
PlantaeCruciferaeIsatis tinctoria Ref.
PlantaeCruciferaeLepidium sativum Ref.
PlantaeCruciferaeMoricandia arvensis Ref.
PlantaeCruciferaeSinapis alba Ref.
PlantaeCruciferaeSisymbrium officinale Ref.
PlantaeResedaceaeReseda complicata Ref.
PlantaeTovariaceaeTovaria pendula Ref.
--Capparidaceae Ref.
--Cruciferae Ref.
--Resedaceae Ref.
--Tovariaceae Ref.
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