alliin

CHEBI:2596 ·resolve ·ANTIMICROBIAL_UNSPECIFIED ·EXACT SEEDED

An L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

CHEBI:22063 CHEBI:22063
CHEBI:78840 CHEBI:78840
CHEBI:83824 CHEBI:83824
CHEBI:83925 CHEBI:83925
CHEBI:83943 CHEBI:83943

Chemical structure

Computed structure properties
Molecular formula	C6H11NO3S
Charge	0
Average mass	177.225 Da
Monoisotopic mass	177.04596 Da
Source	ChEBI
InChIKey	XUHLIQGRKRUKPH-DYEAUMGKSA-N

SMILES

C=CC[S@](=O)C[C@H](N)C(=O)O

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

Also called

3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine (EXACT_SYNONYM)— chebi
(+)-L-Alliin (EXACT_SYNONYM)— chebi
(S)-3-(Allylsulphinyl)-L-alanine (EXACT_SYNONYM)— chebi
(S)-S-Allyl-L-cysteine sulfoxide (EXACT_SYNONYM)— chebi
3-(Allylsulfinyl)alanine (EXACT_SYNONYM)— chebi
Alliin (EXACT_SYNONYM)— chebi
S-Allyl-L-cystein-S-oxide (EXACT_SYNONYM)— chebi
S-allyl-L-cysteine sulfoxide (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

cas:556-27-4
hmdb:HMDB0033592
kegg.compound:C08265
knapsack:C00001336
metacyc.compound:CPD-9269
reaxys:6767615
wikipedia.en:Alliin

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

CHEBI:33281 CHEBI:33281

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:2596`	alliin	`antibioticmech:chebi-10540386f4`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record.