CHEBI:64876 - bacillithiol(1−)

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ChEBI Name bacillithiol(1−)
ChEBI ID CHEBI:64876
ChEBI ASCII Name bacillithiol(1-)
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Eugeni Belda
Supplier Information
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Formula C13H21N2O10S
Net Charge -1
Average Mass 397.37800
Monoisotopic Mass 397.09224
InChI 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
SMILES [NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O
ChEBI Ontology
Outgoing bacillithiol(1−) (CHEBI:64876) is a carbohydrate acid derivative anion (CHEBI:63551)
bacillithiol(1−) (CHEBI:64876) is conjugate base of bacillithiol (CHEBI:61338)
Incoming 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
Synonyms Sources
bacillithiol UniProt
BSH SUBMITTER
Manual Xref Database
CPD8J2-3 MetaCyc
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Last Modified
30 July 2012