Basic information
- CAS
17795-27-6- Standard SMILES
C=CCS(=O)CC([NH3+])C(=O)[O-]- InChIKey
XUHLIQGRKRUKPH-UHFFFAOYSA-N- Molecular formula
- C6H11NO3S
- Average molar mass
- 177.22 g/mol
- Monoisotopic mass
- 177.04596439
Overview
DL-alliin has been reported in Allium sativum with data available.
Names & identifiers
- Preferred name
- 2-Azaniumyl-3-prop-2-enylsulfinylpropanoate
- IUPAC
- 2-azaniumyl-3-prop-2-enylsulfinylpropanoate
- English name
- alliin
- Molecular formula
- C6H11NO3S
- Molecular weight
- 177.22
Names & synonyms
Pcsoalliin USP/EP/BPS-Allylcysteine sulfoxideXUHLIQGRKRUKPH-UHFFFAOYSA-NS-ALLYL-L-CYSTEINESULPHOXIDES-(2-Propenyl)cysteine sulfoxideAlanine, 3-(2-propenylsulfinyl)-3-(2-Propen-1-ylsulfinyl)alanineAlanine, 3-(2-propen-1-ylsulfinyl)-
Database identifiers
- CAS
17795-27-6、556-27-4- PubChem CID
- 44229092
Properties
Computed structural properties
- XLogP
- -2.9
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 175
Experimental & physicochemical properties
Melting Point163 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 184 · 184-186 °C (decomp)(Solv: acetone (67-64-1))
- Boiling point
- 416.1 · 416.1±45.0 °C(Predicted)
- Density
- 1.354 · 1.354±0.06 g/cm3(Predicted)
- pka
- 1.88 · 1.88±0.10(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Upstream & downstream products
Downstream products
Suppliers5 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海纽雀客生物科技有限公司13916276291 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
Additional notes
DefinitionChEBI: (R)C(S)S-Alliin is an alpha-amino acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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