Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:14:49 UTC |
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Update date | 2015-07-21 06:57:14 UTC |
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Primary ID | FDB022490 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | trans-3-Hydroxycotinine glucuronide |
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Description | trans-3-Hydroxycotinine glucuronide, also known as 3HC-gluc, belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. trans-3-Hydroxycotinine glucuronide is a strong basic compound (based on its pKa). |
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CAS Number | 132929-88-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H20N2O8 |
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IUPAC name | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylic acid |
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InChI Identifier | InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8?,9-,10+,11+,12-,13+,16-/m1/s1 |
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InChI Key | WALNNKZUGHYSCT-QBYCBOKUSA-N |
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Isomeric SMILES | [H][C@@]1(O[C@@H]2CC(N(C)C2=O)C2=CC=CN=C2)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O |
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Average Molecular Weight | 368.3386 |
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Monoisotopic Molecular Weight | 368.121965626 |
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Classification |
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Description | Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-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 | O-glucuronides |
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Alternative Parents | |
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Substituents | - 1-o-glucuronide
- O-glucuronide
- Glycosyl compound
- O-glycosyl compound
- Pyrrolidinylpyridine
- Alkaloid or derivatives
- Beta-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Oxane
- Pyran
- Pyridine
- Pyrrolidone
- 2-pyrrolidone
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Secondary alcohol
- Carboxamide group
- Lactam
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Acetal
- Monocarboxylic acid or derivatives
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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 | trans-3-Hydroxycotinine glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0k96-9073000000-a76eb98dd2fd62dd0584 | Spectrum | Predicted GC-MS | trans-3-Hydroxycotinine glucuronide, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-4201179000-9254404b076d74eeae1c | Spectrum | Predicted GC-MS | trans-3-Hydroxycotinine glucuronide, non-derivatized, 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 | splash10-00mo-0905000000-7038294c68496223be60 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002f-0900000000-e54057ee0f0d26f3f378 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ac-1900000000-00b8bf1411dcaf0caf62 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00r6-2907000000-30422e965692a971b41a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-1902000000-11066820c76bbb6636dc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06wd-4900000000-4188e8db1462ca96d24e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0009000000-f1fda6b1d975224b623d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-0903000000-05352da20e71cb23d0ca | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-1900000000-a1583b9a514b1fe49564 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0409000000-4e639ab1f3da97839083 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05bf-4903000000-0beee16561bfd1bc86f5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pdl-5910000000-1226b09b79453fef7cb4 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 53477725 |
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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 | HMDB01204 |
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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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