Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 10:44:55 UTC |
---|
Update Date | 2021-09-26 23:05:31 UTC |
---|
HMDB ID | HMDB0252733 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid |
---|
Description | 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-(3-((s)-1-methoxypropan-2-yloxy)-5-((s)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | COCC(C)OC1=CC(=CC(OC(C)CC2=CC=CC=C2)=C1)C(=O)NC1=NC=C(C=C1)C(O)=O InChI=1S/C26H28N2O6/c1-17(11-19-7-5-4-6-8-19)33-22-12-21(13-23(14-22)34-18(2)16-32-3)25(29)28-24-10-9-20(15-27-24)26(30)31/h4-10,12-15,17-18H,11,16H2,1-3H3,(H,30,31)(H,27,28,29) |
---|
Synonyms | Value | Source |
---|
6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinate | Generator |
|
---|
Chemical Formula | C26H28N2O6 |
---|
Average Molecular Weight | 464.518 |
---|
Monoisotopic Molecular Weight | 464.19473663 |
---|
IUPAC Name | 6-{3-[(1-methoxypropan-2-yl)oxy]-5-[(1-phenylpropan-2-yl)oxy]benzamido}pyridine-3-carboxylic acid |
---|
Traditional Name | 6-{3-[(1-methoxypropan-2-yl)oxy]-5-[(1-phenylpropan-2-yl)oxy]benzamido}pyridine-3-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | COCC(C)OC1=CC(=CC(OC(C)CC2=CC=CC=C2)=C1)C(=O)NC1=NC=C(C=C1)C(O)=O |
---|
InChI Identifier | InChI=1S/C26H28N2O6/c1-17(11-19-7-5-4-6-8-19)33-22-12-21(13-23(14-22)34-18(2)16-32-3)25(29)28-24-10-9-20(15-27-24)26(30)31/h4-10,12-15,17-18H,11,16H2,1-3H3,(H,30,31)(H,27,28,29) |
---|
InChI Key | OCBMECSFDVUYQN-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Pyridines and derivatives |
---|
Sub Class | Pyridinecarboxylic acids and derivatives |
---|
Direct Parent | Pyridinecarboxylic acids |
---|
Alternative Parents | |
---|
Substituents | - Pyridine carboxylic acid
- Phenylpropane
- Benzoic acid or derivatives
- Benzamide
- Phenoxy compound
- Phenol ether
- Benzoyl
- Alkyl aryl ether
- Imidolactam
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Secondary carboxylic acid amide
- Carboxamide group
- Azacycle
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid,2TMS,isomer #1 | COCC(C)OC1=CC(OC(C)CC2=CC=CC=C2)=CC(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C)C=N2)[Si](C)(C)C)=C1 | 3401.3 | Semi standard non polar | 33892256 | 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid,2TMS,isomer #1 | COCC(C)OC1=CC(OC(C)CC2=CC=CC=C2)=CC(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C)C=N2)[Si](C)(C)C)=C1 | 3194.6 | Standard non polar | 33892256 | 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid,2TMS,isomer #1 | COCC(C)OC1=CC(OC(C)CC2=CC=CC=C2)=CC(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C)C=N2)[Si](C)(C)C)=C1 | 4447.9 | Standard polar | 33892256 | 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid,2TBDMS,isomer #1 | COCC(C)OC1=CC(OC(C)CC2=CC=CC=C2)=CC(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)=C1 | 3762.7 | Semi standard non polar | 33892256 | 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid,2TBDMS,isomer #1 | COCC(C)OC1=CC(OC(C)CC2=CC=CC=C2)=CC(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)=C1 | 3514.4 | Standard non polar | 33892256 | 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid,2TBDMS,isomer #1 | COCC(C)OC1=CC(OC(C)CC2=CC=CC=C2)=CC(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)=C1 | 4540.7 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-052g-9065300000-e3da4fe46dc2f332b091 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid 10V, Positive-QTOF | splash10-014l-0004900000-c97db055eeccbf8ebdbc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid 20V, Positive-QTOF | splash10-0006-2309200000-4af74a1364bb76483b14 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid 40V, Positive-QTOF | splash10-0006-9304200000-ac17e644a577219da2fa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid 10V, Negative-QTOF | splash10-0002-0019000000-6a291a4aebffd5ad1388 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid 20V, Negative-QTOF | splash10-004j-1079000000-2366c01e4f8f12f04a6f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid 40V, Negative-QTOF | splash10-006t-5049200000-16b84cdec64448fb297c | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|