Common Name |
Oxypinnatanine
Description |
Oxypinnatanine is found in root vegetables. Oxypinnatanine is a constituent of Hemerocallis fliva (day lily).Oxypinnatanine 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 HMDB29403 (Oxypinnatanine)
Synonyms |
Value |
Source |
N-[2,5-dihydro-3-(Hydroxymethyl)-2-furanyl]-4-hydroxyglutamine, 9ciHMDB
Chemical Formlia |
C10H16N2O6
Average Molecliar Weight |
260.2438
Monoisotopic Molecliar Weight |
260.100836254
IUPAC Name |
2-amino-4-hydroxy-4-[(Z)-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-C-hydroxycarbonimidoyl]butanoic acid
Traditional Name |
2-amino-4-hydroxy-4-[(Z)-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-C-hydroxycarbonimidoyl]butanoic acid
CAS Registry Number |
52329-55-2
SMILES |
NC(CC(O)C(O)=NC1OCC=C1CO)C(O)=O
InChI Identifier |
InChI=1S/C10H16N2O6/c11-6(10(16)17)3-7(14)8(15)12-9-5(4-13)1-2-18-9/h1,6-7,9,13-14H,2-4,11H2,(H,12,15)(H,16,17)
InChI Key |
FKPGGSOHTXQOGP-UHFFFAOYSA-N
Chemical Taxonomy |
Description |
This compound belongs to the class of organic compounds 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 |
Organic compounds
Super Class |
Organic acids and derivatives
Class |
Carboxylic acids and derivatives
Sub Class |
Amino acids, peptides, and analogues
Direct Parent |
Alpha amino acids
Alternative Parents |
Short-chain hydroxy acids and derivatives
Heterocyclic fatty acids
Amino fatty acids
Dihydrofurans
1,3-aminoalcohols
Secondary alcohols
Propargyl-type 1,3-dipolar organic compounds
Oxacyclic compounds
Monocarboxylic acids and derivatives
Carboxylic acids
Carboximidic acids
Primary alcohols
Monoalkylamines
Hydrocarbon derivatives
Carbonyl compounds
Substituents |
Alpha-amino acid
Short-chain hydroxy acid
Heterocyclic fatty acid
Amino fatty acid
Fatty acyl
Dihydrofuran
1,3-aminoalcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic heteromonocyclic compound
Molecliar Framework |
Aliphatic 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 Point182 – 185 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties |
Property |
Value |
Source |
Water Solubility13.2 mg/mLALOGPS
logP-3.1ALOGPS
logP-4.3ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)9.16ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.6 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.16 m3·mol-1ChemAxon
Polarizability24.68 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 |
FDB000492
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 |
HMDB29403
Metagene Link |
HMDB29403
METLIN ID |
Not Available
PubChem Compound |
14779021
PDB ID |
Not Available
ChEBI ID |
Not Available
Product: Benzenepentacarboxylic Acid
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: 16954157