Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:12:54 UTC |
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Update date | 2015-07-21 06:57:10 UTC |
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Primary ID | FDB022370 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Cotinineglucuronide |
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Description | Cotinineglucuronide is a natural human metabolite of Cotinine generated in the liver by UDP glucuonyltransferase. A cotinine derviative that is dervied through glucuronidation by UDP-glucuronosyltransferases (UGTs) in the liver.
Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] |
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CAS Number | 139427-57-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H20N2O7 |
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IUPAC name | 1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1λ⁵-pyridin-1-ylium |
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InChI Identifier | InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3 |
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InChI Key | XWZCZWKUGIQPJD-UHFFFAOYSA-N |
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Isomeric SMILES | CN1C(CCC1=O)C1=C[N+](=CC=C1)C1OC(C(O)C(O)C1O)C([O-])=O |
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Average Molecular Weight | 352.3392 |
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Monoisotopic Molecular Weight | 352.127051004 |
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Classification |
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Description | Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | N-glucuronides |
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Alternative Parents | |
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Substituents | - N-glucuronide
- Glycosyl compound
- N-glycosyl compound
- Pyrrolidinylpyridine
- Alkaloid or derivatives
- Beta-hydroxy acid
- Hydroxy acid
- Oxane
- Pyran
- Pyridine
- Pyridinium
- Pyrrolidone
- 2-pyrrolidone
- N-alkylpyrrolidine
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Pyrrolidine
- Carboxylic acid salt
- Carboxamide group
- Secondary alcohol
- Lactam
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Polyol
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Alcohol
- Organic nitrogen compound
- Organic salt
- Hydrocarbon derivative
- Organonitrogen compound
- Organic zwitterion
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Cotinineglucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9164000000-b507b999fbd5fca0f223 | Spectrum | Predicted GC-MS | Cotinineglucuronide, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000f-6495530000-21635971da54dc89194c | Spectrum | Predicted GC-MS | Cotinineglucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cotinineglucuronide, TBDMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000000-066161aa1f36ad6f663f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f6t-3109000000-c3e5406589413be5cb13 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-8749000000-e6aa316b9fd267e9d5a1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-f8f14b208ec561f6a6ff | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-7649000000-5427908cfab7b2870e1a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9200000000-dc04c7ca765a4e1d44ae | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0409000000-d21a6b67413145b1097e | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0925000000-700f183e58bc9857e5eb | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-2920000000-d669575d2e816336cf4d | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0119000000-dab9c1825610098e6840 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-2798000000-40dc27d7112d03e4133c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0072-2944000000-35c7f2cec72fddf72f5c | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 2642613 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 3398121 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB01013 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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