CHEBI:133430 - N-acetylalliin

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ChEBI Name N-acetylalliin
ChEBI ID CHEBI:133430
ChEBI ASCII Name N-acetylalliin
Definition An L-alanine derivative in which one of the methyl hydrogens of N-acetyl-L-alanine has been replaced by an (S)-allylsulfinyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C8H13NO4S
Net Charge 0
Average Mass 219.260
Monoisotopic Mass 219.05653
InChI InChI=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
InChIKey CCCNUHFRBBIFHO-WJWGPLDTSA-N
SMILES [S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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 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
Last Modified
27 September 2016