Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-09-24 07:44:49 UTC |
---|
Update Date | 2021-09-24 07:44:49 UTC |
---|
HMDB ID | HMDB0304170 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 4-amino-4-deoxychorismate |
---|
Description | 4-amino-4-deoxychorismate, also known as adc, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. 4-amino-4-deoxychorismate is soluble (in water) and a weakly acidic compound (based on its pKa). 4-amino-4-deoxychorismate can be found in a number of food items such as chives, narrowleaf cattail, green vegetables, and chicory leaves, which makes 4-amino-4-deoxychorismate a potential biomarker for the consumption of these food products. 4-amino-4-deoxychorismate exists in E.coli (prokaryote) and yeast (eukaryote). |
---|
Structure | N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1 |
---|
Synonyms | Value | Source |
---|
ADC | ChEBI | 4-Amino-4-deoxychorismate | Generator | 4-amino-4-Deoxychorismic acid | Generator |
|
---|
Chemical Formula | C10H11NO5 |
---|
Average Molecular Weight | 225.198 |
---|
Monoisotopic Molecular Weight | 225.063722467 |
---|
IUPAC Name | (3R,4R)-4-amino-3-[(1-carboxyeth-1-en-1-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid |
---|
Traditional Name | 4-amino-4-deoxychorismic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O |
---|
InChI Identifier | InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1 |
---|
InChI Key | OIUJHGOLFKDBSU-HTQZYQBOSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Dicarboxylic acids and derivatives |
---|
Direct Parent | Dicarboxylic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Dicarboxylic acid or derivatives
- Amino acid or derivatives
- Amino acid
- Carboxylic acid
- Amine
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
4-amino-4-deoxychorismate,3TMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2081.2 | Semi standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2067.2 | Standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2662.7 | Standard polar | 33892256 | 4-amino-4-deoxychorismate,3TMS,isomer #2 | C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2202.5 | Semi standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TMS,isomer #2 | C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2120.1 | Standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TMS,isomer #2 | C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2850.6 | Standard polar | 33892256 | 4-amino-4-deoxychorismate,3TMS,isomer #3 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2222.0 | Semi standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TMS,isomer #3 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2132.3 | Standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TMS,isomer #3 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2683.1 | Standard polar | 33892256 | 4-amino-4-deoxychorismate,4TMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2211.8 | Semi standard non polar | 33892256 | 4-amino-4-deoxychorismate,4TMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2186.2 | Standard non polar | 33892256 | 4-amino-4-deoxychorismate,4TMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2445.4 | Standard polar | 33892256 | 4-amino-4-deoxychorismate,3TBDMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2714.2 | Semi standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TBDMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2584.1 | Standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TBDMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2908.7 | Standard polar | 33892256 | 4-amino-4-deoxychorismate,3TBDMS,isomer #2 | C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2861.6 | Semi standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TBDMS,isomer #2 | C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2676.1 | Standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TBDMS,isomer #2 | C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3008.5 | Standard polar | 33892256 | 4-amino-4-deoxychorismate,3TBDMS,isomer #3 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2853.6 | Semi standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TBDMS,isomer #3 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2649.5 | Standard non polar | 33892256 | 4-amino-4-deoxychorismate,3TBDMS,isomer #3 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2890.9 | Standard polar | 33892256 | 4-amino-4-deoxychorismate,4TBDMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3067.0 | Semi standard non polar | 33892256 | 4-amino-4-deoxychorismate,4TBDMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2866.2 | Standard non polar | 33892256 | 4-amino-4-deoxychorismate,4TBDMS,isomer #1 | C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2779.8 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 4-amino-4-deoxychorismate GC-MS (Non-derivatized) - 70eV, Positive | splash10-000l-8910000000-c8513b8f7768e6f33efc | 2016-09-22 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 10V, Positive-QTOF | splash10-0a4i-0490000000-747c71d91f7fec4424f5 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 20V, Positive-QTOF | splash10-0a5i-2920000000-6f27cefa2288efacad44 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 40V, Positive-QTOF | splash10-0a4r-7900000000-6116e108334e57aca402 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 10V, Negative-QTOF | splash10-00di-1590000000-d6e2a54c8e44b1b75d85 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 20V, Negative-QTOF | splash10-0r7i-0930000000-0e8cf668b969fac1793b | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 40V, Negative-QTOF | splash10-0nmr-2900000000-f1c52f522ed17c4feb67 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 10V, Positive-QTOF | splash10-000i-2900000000-230aeda7aef66c877ab4 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 20V, Positive-QTOF | splash10-007c-5900000000-768f8cbcb807b9e6947e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 40V, Positive-QTOF | splash10-000x-9100000000-2a70d8b0dcb555fda628 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 10V, Negative-QTOF | splash10-0f83-2900000000-b5f4d3f34bb6536a3ab2 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 20V, Negative-QTOF | splash10-01qi-1900000000-a86a6c08b74e46f59e32 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 40V, Negative-QTOF | splash10-01pc-3900000000-d5faf3cf20848c28d835 | 2021-10-21 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum |
|
---|