sulfoglucobrassicin(1-) (Q27148410)

1-S-[(1Z)-2-(1-Sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose (English)

8 October 2016

chemical formula

C₁₆H₁₉N₂O₁₂S₃⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C1=CC=C2C(=C1)C(CC(=NOS(O)(=O)=O)SC3(C(C(C(C(CO)(O3)[H])(O)[H])(O)[H])(O)[H])[H])=CN2S([O-])(=O)=O

1 reference

sulfoglucobrassicin(1-) (English)

8 October 2016

isomeric SMILES

C1=CC=C2C(=C1)C(CC(=NOS(O)(=O)=O)S[C@]3([C@@]([C@]([C@@]([C@@](CO)(O3)[H])(O)[H])(O)[H])(O)[H])[H])=CN2S([O-])(=O)=O

1 reference

sulfoglucobrassicin(1-) (English)

InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)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)/p-1/t11-,13-,14+,15-,16+/m1/s1

8 October 2016

Identifiers

InChI

1 reference

sulfoglucobrassicin(1-) (English)

JZFQZINWXSEVSO-JZYAIQKZSA-M

8 October 2016

InChIKey

2 references

sulfoglucobrassicin(1-) (English)

8 October 2016

stated in

ChEBI release 2020-09-01

1 reference

matched by identifier from

1-S-[(1Z)-2-(1-Sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose (English)

8 October 2016

2 references

26 December 2021

InChIKey

JZFQZINWXSEVSO-JZYAIQKZSA-M

ChEBI ID

79365

mapping relation type

2 references

sulfoglucobrassicin(1-) (English)