Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2012-09-11 23:59:54 UTC |
---|
Update Date | 2022-03-07 02:55:52 UTC |
---|
HMDB ID | HMDB0038666 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | L-N-(1H-Indol-3-ylacetyl)aspartic acid |
---|
Description | L-N-(1H-Indol-3-ylacetyl)aspartic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-N-(1H-Indol-3-ylacetyl)aspartic acid has been detected, but not quantified in, a few different foods, such as garden tomato (var.), opium poppies (Papaver somniferum), and pulses. This could make L-N-(1H-indol-3-ylacetyl)aspartic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-N-(1H-Indol-3-ylacetyl)aspartic acid. |
---|
Structure | OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) |
---|
Synonyms | Value | Source |
---|
L-N-(1H-indol-3-Ylacetyl)aspartate | Generator | (Indole-3-acetyl)aspartic acid | HMDB | (Indoleacetyl)aspartic acid | HMDB | 3-Indolylacetyl-L-aspartic acid | HMDB | Aspartic acid, N-(indol-3-ylacetyl)- (7ci) | HMDB | Aspartic acid, N-(indol-3-ylacetyl)-, L- (8ci) | HMDB | Indole-3-acetyl-L-aspartic acid | HMDB | Indole-3-acetylasparaginic acid | HMDB | Indoleacetylaspartate | HMDB | Indolyl-3-aspartic acid | HMDB | L-Aspartic acid, N-indol-3-ylacetyl- (6ci) | HMDB | N-(1H-indol-3-Ylacetyl)-L-aspartic acid | HMDB | 2-{[1-hydroxy-2-(1H-indol-3-yl)ethylidene]amino}butanedioate | Generator |
|
---|
Chemical Formula | C14H14N2O5 |
---|
Average Molecular Weight | 290.2714 |
---|
Monoisotopic Molecular Weight | 290.090271568 |
---|
IUPAC Name | 2-[2-(1H-indol-3-yl)acetamido]butanedioic acid |
---|
Traditional Name | 2-[2-(1H-indol-3-yl)acetamido]butanedioic acid |
---|
CAS Registry Number | 2456-73-7 |
---|
SMILES | OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O |
---|
InChI Identifier | InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) |
---|
InChI Key | VAFNMNRKDDAKRM-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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 | Aspartic acid and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Aspartic acid or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- 3-alkylindole
- Indole
- Indole or derivatives
- Dicarboxylic acid or derivatives
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 164.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
L-N-(1H-Indol-3-ylacetyl)aspartic acid,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O | 2937.8 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,1TMS,isomer #2 | C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC1=C[NH]C2=CC=CC=C12 | 2940.8 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,1TMS,isomer #3 | C[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CC(=O)O)C(=O)O | 2913.3 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,1TMS,isomer #4 | C[Si](C)(C)N1C=C(CC(=O)NC(CC(=O)O)C(=O)O)C2=CC=CC=C21 | 2934.4 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 2881.8 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 2887.5 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TMS,isomer #3 | C[Si](C)(C)OC(=O)CC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O | 2905.6 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TMS,isomer #4 | C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 2893.5 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TMS,isomer #5 | C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12 | 2881.8 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TMS,isomer #6 | C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC(=O)O)C(=O)O | 2897.0 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 2877.1 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 2759.1 | Standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TMS,isomer #2 | C[Si](C)(C)OC(=O)CC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 2847.9 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TMS,isomer #2 | C[Si](C)(C)OC(=O)CC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 2680.8 | Standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TMS,isomer #3 | C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2853.6 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TMS,isomer #3 | C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2801.0 | Standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TMS,isomer #4 | C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2863.1 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TMS,isomer #4 | C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2749.2 | Standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,4TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2865.3 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,4TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2769.8 | Standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O | 3222.8 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC1=C[NH]C2=CC=CC=C12 | 3222.8 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CC(=O)O)C(=O)O | 3196.7 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N1C=C(CC(=O)NC(CC(=O)O)C(=O)O)C2=CC=CC=C21 | 3183.6 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 3432.1 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3431.9 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O | 3394.0 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3426.0 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 3377.5 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CC(=O)O)C(=O)O | 3391.1 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3600.1 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3343.7 | Standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 3495.7 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 3249.7 | Standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3556.4 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3323.5 | Standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3566.8 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3297.3 | Standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3677.5 | Semi standard non polar | 33892256 | L-N-(1H-Indol-3-ylacetyl)aspartic acid,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3472.4 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental GC-MS | GC-MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid GC-MS (3 TMS) | splash10-0udi-0190100000-7fb205d18232e8768798 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid GC-MS (Non-derivatized) | splash10-0udi-0190100000-7fb205d18232e8768798 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a5c-2930000000-77ff887a088fa6e4c6d5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00m0-6928000000-02551143f0b5ed2e9df7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental LC-MS/MS | LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid LC-ESI-QQ , positive-QTOF | splash10-004i-0940000000-c5c34dc648f69524e3a5 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 10V, Positive-QTOF | splash10-00di-0490000000-f93991abe0c989878a29 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 20V, Positive-QTOF | splash10-05gr-6950000000-51d1ec03803a156f346f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 40V, Positive-QTOF | splash10-001r-4900000000-9f90167bd44fceec27d5 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 10V, Negative-QTOF | splash10-000j-0190000000-d3afff33086ec0109090 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 20V, Negative-QTOF | splash10-00gs-2790000000-f7aee6333c9a18e9347d | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 40V, Negative-QTOF | splash10-07bu-8900000000-607b8fda228a8086f182 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 10V, Negative-QTOF | splash10-0002-1890000000-c329a3955e5e348a0ea2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 20V, Negative-QTOF | splash10-00n3-8930000000-79b692c8781b4ef48b60 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 40V, Negative-QTOF | splash10-00kf-9500000000-a0bca27e4a92f8761790 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 10V, Positive-QTOF | splash10-0ac4-0490000000-26c5cf39c76f115841b6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 20V, Positive-QTOF | splash10-001i-0910000000-906acbc4ee239db53ec9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-N-(1H-Indol-3-ylacetyl)aspartic acid 40V, Positive-QTOF | splash10-001i-0900000000-37234fa501d8ec06e44b | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|