(Q27116838)

2-methylpropylglucosinolate (English)

6 October 2016

chemical formula

C₁₁H₂₀NO₉S₂⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(C)CC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O

1 reference

2-methylpropylglucosinolate (English)

6 October 2016

isomeric SMILES

CC(C)C/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

1 reference

2-methylpropylglucosinolate (English)

InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1

6 October 2016

Identifiers

InChI

1 reference

2-methylpropylglucosinolate (English)

SKLKAEFXBVWMJP-IIPHORNXSA-M

6 October 2016

InChIKey

2 references

2-methylpropylglucosinolate (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

2-methylpropylglucosinolate (English)

6 October 2016

ChEBI ID

36447

mapping relation type

1 reference