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 No supplier information found for this compound.
Download Molfile XML SDF
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