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CHEBI:64876 - bacillithiol(1−)

ChEBI IDCHEBI:64876
ChEBI Namebacillithiol(1−)
Stars
ASCII Namebacillithiol(1-)
DefinitionA carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of bacillithiol; major species at pH 7.3.
Last Modified30 July 2012
SubmitterEugeni Belda
DownloadsMolfile
FormulaC13H21N2O10S
Net Charge-1
Average Mass397.382
Monoisotopic Mass397.09224
SMILES[NH3+][C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=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
InChIKeyUHNHELGKNQMNGF-AOQKXWSCSA-M
ChEBI Ontology
Outgoing Relation(s)
bacillithiol(1−) (CHEBI:64876) is a carbohydrate acid derivative anion (CHEBI:63551)
bacillithiol(1−) (CHEBI:64876) is conjugate base of bacillithiol (CHEBI:61338)
Incoming Relation(s)
bacillithiol (CHEBI:61338) is conjugate acid of bacillithiol(1−) (CHEBI:64876)
IUPAC Name 
(2S)-2-[(2-{[(2R)-2-ammonio-3-sulfanylpropanoyl]amino}-2-deoxy-α-D-glucopyranosyl)oxy]butanedioate
Synonym  Source
BSHSUBMITTER
UniProt Name  Source
bacillithiolUniProt
Manual XrefsDatabases
CPD8J2-3MetaCyc