bacillithiol

Chemical Formula:

C₁₃H₂₁N₂O₁₀S

Molecular Weight:

397.376 Daltons

Monoisotopic Mass:

399.1073406597 Daltons

SMILES:

C(S)C([N+])C(=O)NC1(C(O)C(O)C(CO)OC(OC(CC([O-])=O)C(=O)[O-])1)

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

InChIKey:

UHNHELGKNQMNGF-AOQKXWSCSA-M

Synonyms

Databases

MetaCyc: CPD8J2-3

PubChem (CID): 57339241

ChEBI: 64876

MetaboLights: MTBLC61338

Seed: cpd26619

MetaNetX: MNXM43231