Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-04 18:53:52 UTC |
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Update Date | 2021-09-14 15:47:30 UTC |
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HMDB ID | HMDB0060705 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 12-Hydroxynevirapine glucuronide |
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Description | 12-Hydroxynevirapine 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. Nevirapine, also marketed under the trade name Viramune, is a non-nucleoside reverse transcriptase inhibitor (NNRTI) used to treat HIV-1 infection and AIDS. 12-Hydroxynevirapine glucuronide is a strong basic compound (based on its pKa). 12-Hydroxynevirapine glucuronide is a metabolite of nevirapine. Within humans, 12-hydroxynevirapine glucuronide participates in a number of enzymatic reactions. In particular, 12-hydroxynevirapine glucuronide and uridine 5'-diphosphate can be biosynthesized from 12-hydroxynevirapine and uridine diphosphate glucuronic acid through its interaction with the enzyme UDP-glucuronosyltransferase 1-10. In addition, 12-hydroxynevirapine glucuronide can be converted into 12-hydroxynevirapine glucuronide; which is mediated by the enzyme multidrug resistance-associated protein 7. In humans, 12-hydroxynevirapine glucuronide is involved in nevirapine metabolism pathway. As with other antiretroviral drugs, HIV rapidly develops resistance if nevirapine is used alone, so recommended therapy consists of combinations of three or more antiretrovirals. |
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Structure | CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3O)C2=NC=C1 InChI=1S/C21H22N4O8/c1-8-4-6-23-18-12(8)24-19(9-3-2-5-22-17(9)25(18)10-7-11(10)26)33-21-15(29)13(27)14(28)16(32-21)20(30)31/h2-6,10-11,13-16,21,26-29H,7H2,1H3,(H,30,31)/t10?,11?,13-,14-,15+,16-,21?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H22N4O8 |
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Average Molecular Weight | 458.4214 |
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Monoisotopic Molecular Weight | 458.1437637 |
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IUPAC Name | (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[2-(2-hydroxycyclopropyl)-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl]oxy}oxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[2-(2-hydroxycyclopropyl)-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl]oxy}oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3O)C2=NC=C1 |
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InChI Identifier | InChI=1S/C21H22N4O8/c1-8-4-6-23-18-12(8)24-19(9-3-2-5-22-17(9)25(18)10-7-11(10)26)33-21-15(29)13(27)14(28)16(32-21)20(30)31/h2-6,10-11,13-16,21,26-29H,7H2,1H3,(H,30,31)/t10?,11?,13-,14-,15+,16-,21?/m0/s1 |
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InChI Key | UVZMQJUCOZEMQZ-RDPCRGLVSA-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 | - 1-o-glucuronide
- O-glucuronide
- Alkyldiarylamine
- Glycosyl compound
- O-glycosyl compound
- Pyrido-para-diazepine
- Beta-hydroxy acid
- Methylpyridine
- Hydroxy acid
- Monosaccharide
- Oxane
- Pyran
- Pyridine
- Imidolactone
- Imidolactam
- Heteroaromatic compound
- Secondary alcohol
- Cyclopropanol
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Oxacycle
- Acetal
- Polyol
- Monocarboxylic acid or derivatives
- Organopnictogen compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Organonitrogen compound
- Carbonyl group
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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12-Hydroxynevirapine glucuronide,1TMS,isomer #1 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3801.4 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,1TMS,isomer #2 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3803.7 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,1TMS,isomer #3 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O | 3811.6 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,1TMS,isomer #4 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3715.5 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,1TMS,isomer #5 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3787.3 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TMS,isomer #1 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3679.3 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TMS,isomer #10 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3655.2 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TMS,isomer #2 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3717.3 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TMS,isomer #3 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O | 3724.0 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TMS,isomer #4 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3694.1 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TMS,isomer #5 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3676.3 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TMS,isomer #6 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O | 3737.0 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TMS,isomer #7 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3693.6 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TMS,isomer #8 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O | 3679.7 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TMS,isomer #9 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3698.6 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TMS,isomer #1 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3648.5 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TMS,isomer #10 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3630.4 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TMS,isomer #2 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O | 3657.3 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TMS,isomer #3 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3632.3 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TMS,isomer #4 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O | 3703.9 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TMS,isomer #5 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3647.9 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TMS,isomer #6 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3659.2 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TMS,isomer #7 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O | 3661.2 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TMS,isomer #8 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3607.5 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TMS,isomer #9 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3668.6 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,4TMS,isomer #1 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O | 3661.7 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,4TMS,isomer #2 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3606.2 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,4TMS,isomer #3 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3617.8 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,4TMS,isomer #4 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3654.5 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,4TMS,isomer #5 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3616.2 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,5TMS,isomer #1 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C | 3642.4 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,1TBDMS,isomer #1 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3931.1 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,1TBDMS,isomer #2 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3942.8 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,1TBDMS,isomer #3 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O | 3942.5 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,1TBDMS,isomer #4 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3919.0 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,1TBDMS,isomer #5 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C | 3949.4 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TBDMS,isomer #1 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3980.2 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TBDMS,isomer #10 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C | 3971.8 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TBDMS,isomer #2 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3976.8 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TBDMS,isomer #3 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O | 3987.6 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TBDMS,isomer #4 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C | 3976.9 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TBDMS,isomer #5 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 3972.7 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TBDMS,isomer #6 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O | 4002.8 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TBDMS,isomer #7 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C | 3986.0 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TBDMS,isomer #8 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O | 3991.8 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,2TBDMS,isomer #9 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C | 3986.8 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TBDMS,isomer #1 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O | 4029.8 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TBDMS,isomer #10 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C | 4047.5 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TBDMS,isomer #2 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O | 4057.1 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TBDMS,isomer #3 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C | 4030.0 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TBDMS,isomer #4 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O | 4056.7 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TBDMS,isomer #5 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C | 4017.3 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TBDMS,isomer #6 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C | 4030.3 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TBDMS,isomer #7 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O | 4054.0 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TBDMS,isomer #8 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C | 4012.7 | Semi standard non polar | 33892256 | 12-Hydroxynevirapine glucuronide,3TBDMS,isomer #9 | CC1=CC=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC1O[Si](C)(C)C(C)(C)C | 4042.8 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 12-Hydroxynevirapine glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-9316800000-d96dd4aace090a4e7ee9 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 12-Hydroxynevirapine glucuronide GC-MS (3 TMS) - 70eV, Positive | splash10-0a4r-5261049000-d43cc6f3459aa48de843 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 12-Hydroxynevirapine glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 10V, Positive-QTOF | splash10-0006-0030900000-500d28d5628f38d3c6c6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 20V, Positive-QTOF | splash10-014i-0190100000-88665b3063b67868de3b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 40V, Positive-QTOF | splash10-0aor-3090000000-905144dc1d7153e1ff49 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 10V, Negative-QTOF | splash10-0bt9-1121900000-e12fed92493fe1b0bee6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 20V, Negative-QTOF | splash10-0gzj-6747900000-d15a990f677806f2cbba | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 40V, Negative-QTOF | splash10-001i-6390000000-0152d71f8d201776e7d0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 10V, Negative-QTOF | splash10-0a4i-0010900000-d3e1b5e96cf801634eaf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 20V, Negative-QTOF | splash10-0bu0-0193400000-b7ac734a047a666f2a6c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 40V, Negative-QTOF | splash10-00di-1090100000-446733a22017a4c98c44 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 10V, Positive-QTOF | splash10-06r6-0200900000-a99d3af66ea75f78a584 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 20V, Positive-QTOF | splash10-06sl-0138900000-58ec7d4873e225760587 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Hydroxynevirapine glucuronide 40V, Positive-QTOF | splash10-004i-1291000000-3644b9c53a78fe4b3efe | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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