input word = C00007861

Metabolite InformationStructural formula
Name 1-Sulfo-indol-3-ylmethyl glucosinolate
Glucobrassicin-1-sulfate
Formula C16H20N2O13S3
Mw 544.01275093
CAS RN
C_ID C00007861 ,
InChIKey SENMZATYNLREAD-NSLPWGAENA-N
InChICode InChI=1S/C16H20N2O13S3/c19-7-11-13(20)14(21)15(22)16(29-11)32-12(17-30-33(23,24)25)5-8-6-18(31-34(26,27)28)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/b17-12-/t11-,13-,14-,15+,16+/m0/s1
SMILES O[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1CO)S/C(=N\OS(=O)(=O)O)/Cc1c2c(n(c1)OS(=O)(=O)O)cccc2)O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Trp
Organism
Kingdom Family Species Reference
PlantaeCruciferaeIsatis tinctoria Ref.
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