| Common Name |
L-Nicotianine
| Description |
L-Nicotianine is found in mushrooms. L-Nicotianine is a constituent of Lentinus edodes (shiitake).L-Nicotianine 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 HMDB29397 (L-Nicotianine)
| Synonyms |
Not Available
| Chemical Formlia |
C10H12N2O4
| Average Molecliar Weight |
224.2133
| Monoisotopic Molecliar Weight |
224.079706882
| IUPAC Name |
1-(3-amino-3-carboxypropyl)pyridin-1-ium-3-carboxylate
| Traditional Name |
1-(3-amino-3-carboxypropyl)pyridin-1-ium-3-carboxylate
| CAS Registry Number |
19701-79-2
| SMILES |
NC(CC[N+]1=CC(=CC=C1)C([O-])=O)C(O)=O
| InChI Identifier |
InChI=1S/C10H12N2O4/c11-8(10(15)16)3-5-12-4-1-2-7(6-12)9(13)14/h1-2,4,6,8H,3,5,11H2,(H-,13,14,15,16)
| InChI Key |
ZPRKDLMMZXBFPH-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, slifur and more rarely other elements such as chlorine, bromine, and phosphorus.
| Kingdom |
Organic compounds
| Super Class |
Alkaloids and derivatives
| Class |
Not Available
| Sub Class |
Not Available
| Direct Parent |
Alkaloids and derivatives
| Alternative Parents |
Alpha amino acids
Pyridinecarboxylic acids
Amino fatty acids
Pyridinium derivatives
Dicarboxylic acids and derivatives
Vinylogous amides
Heteroaromatic compounds
Carboxylic acids
Azacyclic compounds
Organic salts
Monoalkylamines
Hydrocarbon derivatives
Carbonyl compounds
Organic zwitterions
| Substituents |
Alkaloid or derivatives
Alpha-amino acid or derivatives
Alpha-amino acid
Trigonelline
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Amino fatty acid
Fatty acyl
Pyridinium
Pyridine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous amide
Azacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic salt
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Organic zwitterion
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic 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 Point241 – 243 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.62 mg/mLALOGPS
logP-3.2ALOGPS
logP-6.9ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.85ChemAxon
pKa (Strongest Basic)9.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.33 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.79 m3·mol-1ChemAxon
Polarizability21.71 Å3ChemAxon
Number of Rings1ChemAxon
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 |
FDB000486
| 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 |
HMDB29397
| Metagene Link |
HMDB29397
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Mertansine
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: 16480781
