Chemical substance record

Alliin

556-27-4C₆H₁₁NO₃S177.225 g/mol

Organic/Inorganic Small MoleculeChEBI source record

An L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group.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

Safety references

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Identity & molecular properties

Source-linked values

CAS number	556-27-4	ChEBI ↗
Molecular formula	C₆H₁₁NO₃S	ChEBI ↗
Molar mass	177.225 g/mol	ChEBI ↗
Monoisotopic mass	177.04596 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:2596	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	177.22 g/mol	PubChem ↗
Exact mass	177.04596439 Da	PubChem ↗
Computed XLogP	-3.5	PubChem ↗
Topological polar surface area (Å²)	99.6	PubChem ↗
H-bond donors	2	PubChem ↗
H-bond acceptors	5	PubChem ↗
Rotatable bonds	5	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

alliin

IUPAC name

3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine

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

Names & synonyms

3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

sulfoxideChEBI parent class · 22063 ↗olefinic compoundChEBI parent class · 78840 ↗L-cysteine derivativeChEBI parent class · 83824 ↗non-proteinogenic alpha-amino acidChEBI parent class · 83925 ↗L-alanine derivativeChEBI parent class · 83943 ↗

carboxylic acid amino acid organosulfur compound organic molecular entity

Roles recorded in ChEBI

antioxidantantimicrobial agentneuroprotective agentplant metabolitecardioprotective agent

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00564254 mol

Uses 177.225 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 6 atoms

40.66%

O

Oxygen · 3 atoms

27.08%

S

Sulfur · 1 atom

18.10%

N

Nitrogen · 1 atom

7.90%

H

Hydrogen · 11 atoms

6.26%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Non-derivatized analysis of methiin and alliin in vegetables by capillary electrophoresis. ↗Journal of chromatography. A · 2006 Nov 3 · PMID 16999975

HPLC of S-Alk(en)yl-L-cysteine Derivatives in Garlic including Quantitative Determination of (+)-S-Allyl-L-cysteine Sulfoxide (Alliin). ↗Planta medica · 1989 Aug · PMID 17262437

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:2596

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 9576089 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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