Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:13:49 UTC |
---|
Update date | 2019-11-26 03:16:24 UTC |
---|
Primary ID | FDB018619 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid |
---|
Description | (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid, also known as 1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylate, belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make (2S,3's)-alpha-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid. |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C9H14N2O5 |
---|
IUPAC name | 1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylic acid |
---|
InChI Identifier | InChI=1S/C9H14N2O5/c10-5(8(13)14)3-4-11-6(9(15)16)1-2-7(11)12/h5-6H,1-4,10H2,(H,13,14)(H,15,16) |
---|
InChI Key | IAWKAVWGVXBNLH-UHFFFAOYSA-N |
---|
Isomeric SMILES | NC(CCN1C(CCC1=O)C(O)=O)C(O)=O |
---|
Average Molecular Weight | 230.2179 |
---|
Monoisotopic Molecular Weight | 230.090271568 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting 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 | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Proline and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Proline or derivatives
- Alpha-amino acid
- Oxoproline
- Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- Heterocyclic fatty acid
- Dicarboxylic acid or derivatives
- Fatty acyl
- Fatty acid
- Pyrrolidone
- N-alkylpyrrolidine
- 2-pyrrolidone
- Pyrrolidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Amino acid
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Amine
- Primary amine
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002o-9400000000-1e42b1c9544ac86f3112 | Spectrum | Predicted GC-MS | (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-4391000000-454c68eac7d7d7c3106f | Spectrum | Predicted GC-MS | (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0019-0950000000-6ef0ace0f0bd08122a6c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-1900000000-0bf629b60e69b2099d2d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9400000000-f6f4a6531209ab86dc84 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004r-0980000000-7d2ab7617d801dd8b989 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002r-1920000000-0bdea22dbb8dbd2990ab | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9300000000-793b0548ca26c3f98959 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-1290000000-53a8f6ddd36178fa6eb6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9710000000-3bd214ed82017cfd084a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-dcad6efaa3b5164b6e32 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-0490000000-087a4c5bff9ee9900d3d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ugi-8900000000-e47e569b03178e8fc6ed | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-9100000000-939114ead238761cb26f | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 26773844 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB39110 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | GWV72-H:LLX36-N |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|