| Common Name |
Isoalliin
| Description |
Isoalliin is found in garden onion. Isoalliin is present in onion (Allium cepa) Isoalliin belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29441 (Isoalliin)
| Synonyms |
| Value |
Source |
3-(1-Propenylslifinyl)alanine, 9ciHMDB
S-(1-Propenyl)cysteine slifoxideHMDB
S-[(e)-Prop-1-enyl]-L-cysteine S-oxideHMDB
| Chemical Formlia |
C6H11NO3S
| Average Molecliar Weight |
177.221
| Monoisotopic Molecliar Weight |
177.045963913
| IUPAC Name |
2-amino-3-[(1Z)-prop-1-ene-1-slifinyl]propanoic acid
| Traditional Name |
2-amino-3-[(1Z)-prop-1-ene-1-slifinyl]propanoic acid
| CAS Registry Number |
23315-20-0
| SMILES |
CC=C/S(=O)CC(N)C(O)=O
| InChI Identifier |
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2-
| InChI Key |
OKYHUOHBRKWCQJ-IHWYPQMZSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Alpha amino acids
| Alternative Parents |
Slifoxides
Amino acids
Slifinyl compounds
Monocarboxylic acids and derivatives
Carboxylic acids
Organopnictogen compounds
Organic oxides
Monoalkylamines
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Alpha-amino acid
Slifoxide
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Slifinyl compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organoslifur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point153 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility19.6 mg/mLALOGPS
logP-1.8ALOGPS
logP-3.5ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)1.84ChemAxon
pKa (Strongest Basic)8.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.96 m3·mol-1ChemAxon
Polarizability16.85 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000549
| KNApSAcK ID |
C00001389
| Chemspider ID |
Not Available
| KEGG Compound ID |
C08295
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29441
| Metagene Link |
HMDB29441
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: SIS3
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 22453136
