| Common Name |
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid
| Description |
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid is found in mushrooms. (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid is isolated from the unpalatable mushrooms Phyllotopsis nidlians and Tricholomopsis rutilans(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 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 HMDB29414 ((S)-alpha-Amino-4-carboxy-3-furanpropanoic acid)
| Synonyms |
Not Available
| Chemical Formlia |
C8H9NO5
| Average Molecliar Weight |
199.1608
| Monoisotopic Molecliar Weight |
199.048072403
| IUPAC Name |
4-(2-amino-2-carboxyethyl)furan-3-carboxylic acid
| Traditional Name |
4-(2-amino-2-carboxyethyl)furan-3-carboxylic acid
| CAS Registry Number |
54836-90-7
| SMILES |
NC(CC1=COC=C1C(O)=O)C(O)=O
| InChI Identifier |
InChI=1S/C8H9NO5/c9-6(8(12)13)1-4-2-14-3-5(4)7(10)11/h2-3,6H,1,9H2,(H,10,11)(H,12,13)
| InChI Key |
XZTCUENJMGJQGJ-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 |
Furoic acids
Furan-3-carboxylic acids
Aralkylamines
Dicarboxylic acids and derivatives
Heteroaromatic compounds
Amino acids
Oxacyclic compounds
Carboxylic acids
Organopnictogen compounds
Organic oxides
Monoalkylamines
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Alpha-amino acid
Furoic acid or derivatives
Furan-3-carboxylic acid
Furan-3-carboxylic acid or derivatives
Furoic acid
Aralkylamine
Dicarboxylic acid or derivatives
Furan
Heteroaromatic compound
Amino acid
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
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 Point227 – 228 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility11.1 mg/mLALOGPS
logP-2.9ALOGPS
logP-2.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.52ChemAxon
pKa (Strongest Basic)9.29ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.76 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.89 m3·mol-1ChemAxon
Polarizability17.82 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, Positivesplash10-0ue9-0910000000-95206157520d37cd948dView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0k9i-0900000000-e3dd32cb8f77513571d9View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0pei-8900000000-bb5bd3410f403670c5c1View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0f6t-0900000000-125a8c3108fa9850043cView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0uei-2900000000-4c1c733ecbbadfe6a379View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-00di-8900000000-6ee14424e5703f876e0bView in MoNA
| 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 |
FDB000506
| 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 |
HMDB29414
| Metagene Link |
HMDB29414
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Rubusoside
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: 24505376
