| Common Name |
L-trans-4-Methyl-2-pyrrolidinecarboxylic acid
| Description |
L-trans-4-Methyl-2-pyrrolidinecarboxylic acid is found in pomes. L-trans-4-Methyl-2-pyrrolidinecarboxylic acid is a constituent of young apple fruit and perry.L-trans-4-Methyl-2-pyrrolidinecarboxylic 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 HMDB29435 (L-trans-4-Methyl-2-pyrrolidinecarboxylic acid)
| Synonyms |
| Value |
Source |
4-MethylprolineMeSH
| Chemical Formlia |
C6H11NO2
| Average Molecliar Weight |
129.157
| Monoisotopic Molecliar Weight |
129.078978601
| IUPAC Name |
4-methylpyrrolidine-2-carboxylic acid
| Traditional Name |
4-methylpyrrolidine-2-carboxylic acid
| CAS Registry Number |
23009-50-9
| SMILES |
CC1CNC(C1)C(O)=O
| InChI Identifier |
InChI=1S/C6H11NO2/c1-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)
| InChI Key |
KKJQZEWNZXRJFG-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as proline and derivatives. These are compounds containing proline or a derivative thereof resliting from reaction of proline 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 |
Proline and derivatives
| Alternative Parents |
Alpha amino acids
Pyrrolidine carboxylic acids
Amino acids
Monocarboxylic acids and derivatives
Dialkylamines
Carboxylic acids
Azacyclic compounds
Organopnictogen compounds
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Proline or derivatives
Alpha-amino acid
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine
Amino acid
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic nitrogen compound
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 Point239 – 240 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility124.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-2.2ChemAxon
logS-0.02ALOGPS
pKa (Strongest Acidic)2.06ChemAxon
pKa (Strongest Basic)11.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.54 m3·mol-1ChemAxon
Polarizability13.48 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, Positivesplash10-001i-3900000000-a167200a1afe50a82c52View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-001i-9400000000-e468fde72dc984aaca09View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-05mo-9000000000-e18494d842ad3f4d86baView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-004i-2900000000-7be446b58b4cd51143f7View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-003r-8900000000-52fd7ed79d6c94d6a8a6View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0pwc-9000000000-e8c1dfe74666b7d253aeView 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 |
FDB000539
| KNApSAcK ID |
Not Available
| Chemspider ID |
312597
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29435
| Metagene Link |
HMDB29435
| METLIN ID |
Not Available
| PubChem Compound |
352051
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: OICR-9429
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: 16012532
