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CHEBI:133431 - N-acetylalliin(1−)

ChEBI IDCHEBI:133431
ChEBI NameN-acetylalliin(1−)
Stars
ASCII NameN-acetylalliin(1-)
DefinitionAn α-amino-acid anion that is the conjugate base of N-acetylalliin, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified27 September 2016
Submitterjjtluanloet
DownloadsMolfile
FormulaC8H12NO4S
Net Charge-1
Average Mass218.254
Monoisotopic Mass218.04925
SMILESC=CC[S@](=O)C[C@H](NC(C)=O)C(=O)[O-]
InChIInChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/p-1/t7-,14-/m0/s1
InChIKeyCCCNUHFRBBIFHO-WJWGPLDTSA-M
ChEBI Ontology
Outgoing Relation(s)
N-acetylalliin(1−) (CHEBI:133431) is a N-acyl-L-α-amino acid anion (CHEBI:59874)
N-acetylalliin(1−) (CHEBI:133431) is conjugate base of N-acetylalliin (CHEBI:133430)
Incoming Relation(s)
N-acetylalliin (CHEBI:133430) is conjugate acid of N-acetylalliin(1−) (CHEBI:133431)
IUPAC Name 
(2R)-2-acetamido-3-[(S)-prop-2-ene-1-sulfinyl]propanoate
Synonym  Source
N-acetylalliin anionChEBI