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CHEBI:133430 - N-acetylalliin

ChEBI IDCHEBI:133430
ChEBI NameN-acetylalliin
Stars
ASCII NameN-acetylalliin
DefinitionAn L-alanine derivative in which one of the methyl hydrogens of N-acetyl-L-alanine has been replaced by an (S)-allylsulfinyl group.
Last Modified27 September 2016
SubmitterSteve
DownloadsMolfile
FormulaC8H13NO4S
Net Charge0
Average Mass219.262
Monoisotopic Mass219.05653
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)/t7-,14-/m0/s1
InChIKeyCCCNUHFRBBIFHO-WJWGPLDTSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
N-acetylalliin (CHEBI:133430) has functional parent alliin (CHEBI:2596)
N-acetylalliin (CHEBI:133430) is a N-acetyl-L-amino acid (CHEBI:21545)
N-acetylalliin (CHEBI:133430) is a L-alanine derivative (CHEBI:83943)
N-acetylalliin (CHEBI:133430) is a L-cysteine derivative (CHEBI:83824)
N-acetylalliin (CHEBI:133430) is a olefinic compound (CHEBI:78840)
N-acetylalliin (CHEBI:133430) is a sulfoxide (CHEBI:22063)
N-acetylalliin (CHEBI:133430) is conjugate acid of N-acetylalliin(1−) (CHEBI:133431)
Incoming Relation(s)
N-acetylalliin(1−) (CHEBI:133431) is conjugate base of N-acetylalliin (CHEBI:133430)
IUPAC Name 
N-acetyl-3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine