Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-13 11:47:52 UTC |
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Update Date | 2019-07-23 06:35:14 UTC |
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HMDB ID | HMDB0041917 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Lorazepam glucuronide |
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Description | Lorazepam glucuronide 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. Lorazepam glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a glucuronic acid moeity (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. |
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Structure | |
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Synonyms | Value | Source |
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(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate | Generator | Lorazepam glucuronide | MeSH |
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Chemical Formula | C21H18Cl2N2O8 |
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Average Molecular Weight | 497.282 |
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Monoisotopic Molecular Weight | 496.044020976 |
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IUPAC Name | (2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | 32781-79-6 |
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SMILES | O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1 |
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InChI Key | IWOJSSFCRQKNKN-IFBJMGMISA-N |
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Chemical Taxonomy |
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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 | - O-glucuronide
- 1-o-glucuronide
- Hexose monosaccharide
- O-glycosyl compound
- Benzodiazepine
- 1,4-benzodiazepine
- Glycosyl compound
- Alpha-amino acid or derivatives
- Beta-hydroxy acid
- Halobenzene
- Chlorobenzene
- Aryl chloride
- Hydroxy acid
- Pyran
- Monosaccharide
- Oxane
- Benzenoid
- Aryl halide
- Monocyclic benzene moiety
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Ketimine
- Lactam
- Polyol
- Monocarboxylic acid or derivatives
- Oxacycle
- Azacycle
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organochloride
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Organohalogen compound
- Carbonyl group
- Alcohol
- Organic nitrogen compound
- Imine
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-056r-9510300000-16b3846fccaf60501474 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0fb9-4490114000-0132930a912b4ab57b34 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0092-0004900000-cacce09b0b75b4bb5897 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0219100000-0492d763d141fe60a515 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-4549000000-5a2a0dd7cdf6e564262e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6w-4804900000-49d70a30f9cc5117cfb2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ugi-6907700000-cf867aaaec1e37518dbf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000g-9641000000-f4eaacea70909c73f3e7 | Spectrum |
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