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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:2596 - alliin
Main
ChEBI Ontology
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ChEBI Name
alliin
ChEBI ID
CHEBI:2596
Definition
An
L
-alanine derivative in which one of the methyl hydrogens of
L
-alanine has been replaced by an (
S
)-allylsulfinyl group.
Stars
This entity has been manually annotated by the ChEBI Team.
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Wikipedia
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Read full article at Wikipedia
Formula
C6H11NO3S
Net Charge
0
Average Mass
177.223
Monoisotopic Mass
177.04596
InChI
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
InChIKey
XUHLIQGRKRUKPH-DYEAUMGKSA-N
SMILES
[S@@](C[C@@H](C(O)=O)N)(CC=C)=O
Metabolite of Species
Details
Allium sativum
(NCBI:txid4682)
Found in leaf
(BTO:0000713)
. See:
PubMed
Roles Classification
Chemical Role
(s):
antioxidant
A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted acid).
(via
organic amino compound
)
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
Application
(s):
cardioprotective agent
Any protective agent that is able to prevent damage to the heart.
neuroprotective agent
Any compound that can be used for the treatment of neurodegenerative disorders.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
alliin (
CHEBI:2596
)
has role
antimicrobial agent (
CHEBI:33281
)
alliin (
CHEBI:2596
)
has role
antioxidant (
CHEBI:22586
)
alliin (
CHEBI:2596
)
has role
cardioprotective agent (
CHEBI:77307
)
alliin (
CHEBI:2596
)
has role
neuroprotective agent (
CHEBI:63726
)
alliin (
CHEBI:2596
)
has role
plant metabolite (
CHEBI:76924
)
alliin (
CHEBI:2596
)
is a
L
-alanine derivative (
CHEBI:83943
)
alliin (
CHEBI:2596
)
is a
L
-cysteine derivative (
CHEBI:83824
)
alliin (
CHEBI:2596
)
is a
non-proteinogenic α-amino acid (
CHEBI:83925
)
alliin (
CHEBI:2596
)
is a
olefinic compound (
CHEBI:78840
)
alliin (
CHEBI:2596
)
is a
sulfoxide (
CHEBI:22063
)
alliin (
CHEBI:2596
)
is tautomer of
alliin zwitterion (
CHEBI:132987
)
Incoming
N
-acetylalliin (
CHEBI:133430
)
has functional parent
alliin (
CHEBI:2596
)
alliin zwitterion (
CHEBI:132987
)
is tautomer of
alliin (
CHEBI:2596
)
IUPAC Name
3-[(
S
)-prop-2-ene-1-sulfinyl]-
L
-alanine
Synonyms
Sources
(+)-L-Alliin
MetaCyc
(S)-3-(Allylsulphinyl)-L-alanine
MetaCyc
(S)-S-Allyl-L-cysteine sulfoxide
MetaCyc
3-(Allylsulfinyl)alanine
MetaCyc
Alliin
KEGG COMPOUND
S-Allyl-L-cystein-S-oxide
MetaCyc
S
-allyl-
L
-cysteine sulfoxide
ChEBI
Manual Xrefs
Databases
Alliin
Wikipedia
C00001336
KNApSAcK
C08265
KEGG COMPOUND
CPD-9269
MetaCyc
HMDB0033592
HMDB
View more database links
Registry Numbers
Types
Sources
556-27-4
CAS Registry Number
KEGG COMPOUND
6767615
Reaxys Registry Number
Reaxys
Citations
Types
Sources
16999975
PubMed citation
Europe PMC
17262437
PubMed citation
Europe PMC
17702402
PubMed citation
Europe PMC
18034739
PubMed citation
Europe PMC
18172887
PubMed citation
Europe PMC
19262997
PubMed citation
Europe PMC
19271323
PubMed citation
Europe PMC
19949059
PubMed citation
Europe PMC
20015835
PubMed citation
Europe PMC
20091890
PubMed citation
Europe PMC
21391887
PubMed citation
Europe PMC
22606693
PubMed citation
Europe PMC
23158347
PubMed citation
Europe PMC
24453416
PubMed citation
Europe PMC
24657412
PubMed citation
Europe PMC
25372692
PubMed citation
Europe PMC
25577881
PubMed citation
Europe PMC
25620969
PubMed citation
Europe PMC
26345717
PubMed citation
Europe PMC
26374695
PubMed citation
Europe PMC
26638713
PubMed citation
Europe PMC
26934847
PubMed citation
Europe PMC
IND601136412
Agricola citation
Europe PMC
IND601322842
Agricola citation
Europe PMC
Last Modified
27 September 2016