| Common Name |
(3-Nitroamino)alanine
| Description |
(3-Nitroamino)alanine is found in mushrooms. (3-Nitroamino)alanine is isolated from Agaricus silvaticus (red staining mushroom) (3-Nitroamino)alanine 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 |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29398 ((3-Nitroamino)alanine)
| Synonyms |
| Value |
Source |
(3-nitroamino)Alanine, 9ciHMDB
2-amino-3-Nitraminopropionic acidHMDB
| Chemical Formlia |
C3H7N3O4
| Average Molecliar Weight |
149.1054
| Monoisotopic Molecliar Weight |
149.043655727
| IUPAC Name |
2-amino-3-(nitroamino)propanoic acid
| Traditional Name |
2-amino-3-(nitroamino)propanoic acid
| CAS Registry Number |
58130-89-5
| SMILES |
NC(CNN(=O)=O)C(O)=O
| InChI Identifier |
InChI=1S/C3H7N3O4/c4-2(3(7)8)1-5-6(9)10/h2,5H,1,4H2,(H,7,8)
| InChI Key |
QMXHUFVYJLFLRY-UHFFFAOYSA-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 |
Nitramines
Amino acids
Monocarboxylic acids and derivatives
Carboxylic acids
Organopnictogen compounds
Organic zwitterions
Organic oxides
Monoalkylamines
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Alpha-amino acid
Nitramine
Amino acid
Organic nitro compound
Carboxylic acid
Monocarboxylic acid or derivatives
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Hydrocarbon derivative
Organic zwitterion
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility9.75 mg/mLALOGPS
logP-2.6ALOGPS
logP-3.7ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.55ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.17 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.68 m3·mol-1ChemAxon
Polarizability12.02 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 |
FDB000487
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29398
| Metagene Link |
HMDB29398
| METLIN ID |
Not Available
| PubChem Compound |
55288987
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: (+)-DHMEQ
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: 15936093
