(Q27106765)

Phenylethyl glucosinolate (English)

5 October 2016

chemical formula

C₁₅H₂₀NO₉S₂⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C1=CC=C(C=C1)CCC(=NOS(=O)(=O)[O-])SC2C(C(C(C(O2)CO)O)O)O

1 reference

Phenylethyl glucosinolate (English)

5 October 2016

isomeric SMILES

C1=CC=C(C=C1)CC/C(=N/OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

1 reference

Phenylethyl glucosinolate (English)

InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11-/t10-,12-,13+,14-,15+/m1/s1

5 October 2016

Identifiers

InChI

1 reference

Phenylethyl glucosinolate (English)

CKIJIGYDFNXSET-OOMJLXHVSA-M

5 October 2016

InChIKey

2 references

Phenylethyl glucosinolate (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

1-S-[3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose (English)

5 October 2016

1 reference

Phenylethyl glucosinolate (English)

5 October 2016

Reaxys registry number

3746836

1 reference

gluconasturtiin(1-) (English)

5 October 2016

ChEBI ID

5413

mapping relation type

1 reference