bacillithiol(1-) (Q27133509)

Bacillithiol (English)

7 October 2016

chemical formula

C₁₃H₂₁N₂O₁₀S⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C(C1C(C(C(C(O1)OC(CC(=O)[O-])C(=O)[O-])NC(=O)C(CS)[NH3+])O)O)O

1 reference

Bacillithiol (English)

7 October 2016

isomeric SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)[O-])C(=O)[O-])NC(=O)[C@H](CS)[NH3+])O)O)O

1 reference

Bacillithiol (English)

InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/p-1/t4-,5-,6+,8+,9+,10+,13-/m0/s1

7 October 2016

Identifiers

InChI

1 reference

Bacillithiol (English)

UHNHELGKNQMNGF-AOQKXWSCSA-M

7 October 2016

InChIKey

2 references

Bacillithiol (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(2S)-2-[(2-{[(2R)-2-Ammonio-3-sulfanylpropanoyl]amino}-2-deoxy-alpha-D-glucopyranosyl)oxy]succinate (English)

7 October 2016

1 reference

Bacillithiol (English)

7 October 2016

ChEBI ID

64876

mapping relation type

1 reference