Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2008-09-15 16:36:29 UTC |
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Update Date | 2021-09-14 15:39:02 UTC |
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HMDB ID | HMDB0010319 |
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Secondary Accession Numbers | - HMDB0059804
- HMDB10319
- HMDB59804
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Metabolite Identification |
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Common Name | Indoxyl glucuronide |
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Description | Indoxyl glucuronide is a natural human metabolite of indoxyl generated in the liver by UDP-glucuronyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs, and 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. Indoxyl glucuronide has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821 ). |
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Structure | O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=CC=CC=C23)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 |
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Synonyms | Value | Source |
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Indoxyl-beta-D-glucuronide | HMDB | Indoxylglucuronide | HMDB | Indoxyl-glucuronide | HMDB | 1H-indol-3-yl Β-D-glucopyranosiduronic acid | HMDB | 3-Indolyl-β-D-glucuronide | HMDB | indol-3-yl Β-D-glucosiduronic acid | HMDB | Indolyl 3-glucuronide | HMDB | Indoxyl β-D-glucuronide | HMDB | 1H-indol-3-yl beta-D-Glucopyranosiduronic acid | HMDB | 3-Indolyl-beta-D-glucuronide | HMDB | indol-3-yl beta-D-Glucosiduronic acid | HMDB | Indoxyl beta-D-glucuronide | HMDB | (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylate | HMDB | Indoxyl glucuronide | MeSH |
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Chemical Formula | C14H15NO7 |
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Average Molecular Weight | 309.2714 |
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Monoisotopic Molecular Weight | 309.084851839 |
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IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid |
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Traditional Name | inodxyl glucuronide |
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CAS Registry Number | 35804-66-1 |
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SMILES | O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=CC=CC=C23)O[C@@H]([C@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 |
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InChI Key | KUYNOZVWCFXSNE-BYNIDDHOSA-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
- Glycosyl compound
- O-glycosyl compound
- Indole
- Indole or derivatives
- Beta-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Benzenoid
- Substituted pyrrole
- Pyran
- Oxane
- Heteroaromatic compound
- Pyrrole
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Carbonyl group
- Alcohol
- Organopnictogen compound
- Organonitrogen 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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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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Indoxyl glucuronide,1TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O | 2815.0 | Semi standard non polar | 33892256 | Indoxyl glucuronide,1TMS,isomer #2 | C[Si](C)(C)O[C@H]1[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 2831.7 | Semi standard non polar | 33892256 | Indoxyl glucuronide,1TMS,isomer #3 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O | 2813.7 | Semi standard non polar | 33892256 | Indoxyl glucuronide,1TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O | 2801.3 | Semi standard non polar | 33892256 | Indoxyl glucuronide,1TMS,isomer #5 | C[Si](C)(C)N1C=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21 | 2850.6 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TMS,isomer #1 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C | 2831.1 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O | 2804.8 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 2804.0 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TMS,isomer #3 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C | 2815.4 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O | 2820.9 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 2802.1 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TMS,isomer #6 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O | 2822.6 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TMS,isomer #7 | C[Si](C)(C)O[C@H]1[C@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 2820.5 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TMS,isomer #8 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 2794.0 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TMS,isomer #9 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O | 2814.0 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C | 2883.2 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 2831.0 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 2867.7 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TMS,isomer #3 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C | 2862.5 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 2869.0 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 2831.0 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TMS,isomer #6 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C | 2844.7 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TMS,isomer #7 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 2870.2 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TMS,isomer #8 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 2831.6 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TMS,isomer #9 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O | 2855.4 | Semi standard non polar | 33892256 | Indoxyl glucuronide,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 2954.5 | Semi standard non polar | 33892256 | Indoxyl glucuronide,4TMS,isomer #2 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C | 2919.6 | Semi standard non polar | 33892256 | Indoxyl glucuronide,4TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 2889.6 | Semi standard non polar | 33892256 | Indoxyl glucuronide,4TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 2895.1 | Semi standard non polar | 33892256 | Indoxyl glucuronide,4TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 2901.3 | Semi standard non polar | 33892256 | Indoxyl glucuronide,5TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 2985.9 | Semi standard non polar | 33892256 | Indoxyl glucuronide,5TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 2842.1 | Standard non polar | 33892256 | Indoxyl glucuronide,5TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3028.5 | Standard polar | 33892256 | Indoxyl glucuronide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O | 3108.9 | Semi standard non polar | 33892256 | Indoxyl glucuronide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3119.9 | Semi standard non polar | 33892256 | Indoxyl glucuronide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O | 3090.7 | Semi standard non polar | 33892256 | Indoxyl glucuronide,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O | 3100.8 | Semi standard non polar | 33892256 | Indoxyl glucuronide,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)N1C=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21 | 3106.8 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C(C)(C)C | 3383.2 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O | 3299.0 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3377.9 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3363.9 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O | 3315.0 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 3381.2 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3380.0 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3322.4 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3378.7 | Semi standard non polar | 33892256 | Indoxyl glucuronide,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O | 3302.6 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C | 3615.9 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3496.0 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3588.9 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C(C)(C)C | 3521.5 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 3595.4 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3490.4 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3503.7 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3614.1 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 3496.3 | Semi standard non polar | 33892256 | Indoxyl glucuronide,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3518.4 | Semi standard non polar | 33892256 | Indoxyl glucuronide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C[NH]C3=CC=CC=C23)[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 | 3801.3 | Semi standard non polar | 33892256 | Indoxyl glucuronide,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C | 3693.9 | Semi standard non polar | 33892256 | Indoxyl glucuronide,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3650.6 | Semi standard non polar | 33892256 | Indoxyl glucuronide,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 3660.2 | Semi standard non polar | 33892256 | Indoxyl glucuronide,4TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3685.1 | Semi standard non polar | 33892256 | Indoxyl glucuronide,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[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 | 3855.3 | Semi standard non polar | 33892256 | Indoxyl glucuronide,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[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 | 3687.6 | Standard non polar | 33892256 | Indoxyl glucuronide,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[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 | 3471.1 | Standard 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 - Indoxyl glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9440000000-bfc2e7826a38fc54a659 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indoxyl glucuronide GC-MS (4 TMS) - 70eV, Positive | splash10-0k9x-8353290000-3a601c46b189b533c83c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indoxyl glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indoxyl 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Indoxyl glucuronide 40V, Negative-QTOF | splash10-0560-9300000000-f694349a78bea2cb0ffe | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Negative-QTOF | splash10-0bt9-5904000000-8bf39e547eb2b27a3280 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Indoxyl glucuronide 30V, Negative-QTOF | splash10-053r-9500000000-42b3fce70f87c2ff7dfb | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Positive-QTOF | splash10-001i-0900000000-ce455704ccf2893b636a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Positive-QTOF | splash10-001i-0900000000-1239b9abceae57df62f2 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Indoxyl glucuronide 40V, Positive-QTOF | splash10-053r-2900000000-95de8321e30ec1e7088d | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Negative-QTOF | splash10-0540-9700000000-83509b6e28186fd66822 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Positive-QTOF | splash10-01q9-0922000000-ef0a5cbc5361f85bafa6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Positive-QTOF | splash10-00lr-0900000000-31149dd5ac95dc0e6d4a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 40V, Positive-QTOF | splash10-0159-1900000000-6207458443ae87121166 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Negative-QTOF | splash10-0a59-1946000000-d0884ddc158f5c2e2305 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Negative-QTOF | splash10-001i-1910000000-20643642fba167f27220 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 40V, Negative-QTOF | splash10-001i-4900000000-09227e0d8828f4f02087 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Negative-QTOF | splash10-0a4l-0779000000-6f34380306542677a4c3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Negative-QTOF | splash10-001i-2910000000-bdc87df47bfb4accf9a0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 40V, Negative-QTOF | splash10-001i-1900000000-f235e149a62605d42a9c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 10V, Positive-QTOF | splash10-03e9-0918000000-57ff222ca948b0370f11 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 20V, Positive-QTOF | splash10-01qc-0892000000-36c7598176c1da6d7b3b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indoxyl glucuronide 40V, Positive-QTOF | splash10-00o0-3900000000-b0dc9309e42e8fc783f0 | 2021-09-23 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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