| Common Name |
(2S,4S)-Pinnatanine
| Description |
(2S,4S)-Pinnatanine is found in root vegetables. (2S,4S)-Pinnatanine is a constituent of Hemerocallis fliva (day lily).(2S,4S)-Pinnatanine 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 HMDB29439 ((2S,4S)-Pinnatanine)
| Synonyms |
Not Available
| Chemical Formlia |
C10H16N2O5
| Average Molecliar Weight |
244.2444
| Monoisotopic Molecliar Weight |
244.105921632
| IUPAC Name |
2-amino-4-[(Z)-[(1E)-2-ethenyl-3-hydroxyprop-1-en-1-yl]-C-hydroxycarbonimidoyl]-4-hydroxybutanoic acid
| Traditional Name |
2-amino-4-[(Z)-[(1E)-2-ethenyl-3-hydroxyprop-1-en-1-yl]-C-hydroxycarbonimidoyl]-4-hydroxybutanoic acid
| CAS Registry Number |
35214-74-5
| SMILES |
NC(CC(O)C(O)=NC=C(CO)C=C)C(O)=O
| InChI Identifier |
InChI=1S/C10H16N2O5/c1-2-6(5-13)4-12-9(15)8(14)3-7(11)10(16)17/h2,4,7-8,13-14H,1,3,5,11H2,(H,12,15)(H,16,17)/b6-4+
| InChI Key |
VYDAYIZJJUOQMT-GQCTYLIASA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resliting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Glutamine and derivatives
| Alternative Parents |
Alpha amino acids
Short-chain hydroxy acids and derivatives
Branched fatty acids
Hydroxy fatty acids
N-acyl amines
1,3-aminoalcohols
Secondary carboxylic acid amides
Secondary alcohols
Amino acids
Monocarboxylic acids and derivatives
Carboxylic acids
Hydrocarbon derivatives
Carbonyl compounds
Monoalkylamines
Organic oxides
Organopnictogen compounds
Primary alcohols
| Substituents |
Glutamine or derivatives
Alpha-amino acid
Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Fatty amide
N-acyl-amine
Fatty acyl
1,3-aminoalcohol
Carboxamide group
Amino acid
Secondary alcohol
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Alcohol
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Amine
Primary alcohol
Primary amine
Organic oxygen compound
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 Point175 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility2.49 mg/mLALOGPS
logP-2.9ALOGPS
logP-4.1ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2ChemAxon
pKa (Strongest Basic)9.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.37 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity60.04 m3·mol-1ChemAxon
Polarizability24.12 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 |
FDB000544
| 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 |
HMDB29439
| Metagene Link |
HMDB29439
| METLIN ID |
Not Available
| PubChem Compound |
53467538
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: PBTZ169
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: 12511858
