Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-12 03:40:10 UTC |
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Update Date | 2022-03-07 02:57:11 UTC |
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HMDB ID | HMDB0041747 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isoferulic acid 3-O-glucuronide |
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Description | Isoferulic acid 3-O-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Isoferulic acid 3-O-glucuronide. |
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Structure | COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(\C=C\C(O)=O)C=C1 InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 |
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Synonyms | Value | Source |
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Isoferulate 3-O-glucuronide | Generator | (2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate | HMDB | Isoferulate 3-glucuronide | HMDB |
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Chemical Formula | C16H18O10 |
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Average Molecular Weight | 370.3081 |
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Monoisotopic Molecular Weight | 370.089996796 |
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IUPAC Name | (2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(\C=C\C(O)=O)C=C1 |
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InChI Identifier | InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 |
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InChI Key | SHJZLGVIOYFHCB-MBAOVNHDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Cinnamic acid
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hexose monosaccharide
- O-glycosyl compound
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- Alkyl aryl ether
- Beta-hydroxy acid
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Pyran
- Hydroxy acid
- Monosaccharide
- Oxane
- Secondary alcohol
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Ether
- Polyol
- Acetal
- Oxacycle
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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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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Isoferulic acid 3-O-glucuronide,1TMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 3207.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,1TMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 3203.1 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,1TMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 3211.6 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,1TMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 3225.3 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,1TMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O | 3249.6 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 3182.1 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TMS,isomer #10 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 3171.2 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 3185.9 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 3162.7 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 3181.4 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 3183.3 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TMS,isomer #6 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 3174.4 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TMS,isomer #7 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 3161.5 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TMS,isomer #8 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 3197.9 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TMS,isomer #9 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 3187.0 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 3112.6 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TMS,isomer #10 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 3120.6 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 3110.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 3132.0 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3156.6 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3174.5 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TMS,isomer #6 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3133.4 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TMS,isomer #7 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 3110.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TMS,isomer #8 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 3111.5 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TMS,isomer #9 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3145.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,4TMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[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 | 3115.3 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,4TMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[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 | 3146.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,4TMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[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 | 3100.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,4TMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3179.9 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,4TMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[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 | 3110.1 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,5TMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[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 | 3150.5 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,1TBDMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3479.9 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,1TBDMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3488.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,1TBDMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3497.4 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,1TBDMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 3513.6 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,1TBDMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O | 3514.6 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3690.3 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #10 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 3699.3 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3699.4 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3664.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3674.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3703.4 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #6 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3700.6 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #7 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3672.0 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #8 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3709.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #9 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3699.6 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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 | 3883.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #10 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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 | 3893.3 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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 | 3856.3 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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 | 3887.4 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3863.5 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3903.7 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #6 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3845.6 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #7 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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 | 3884.6 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #8 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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 | 3865.0 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #9 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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 | 3859.4 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,4TBDMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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 | 4028.9 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,4TBDMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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 | 4071.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,4TBDMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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 | 4033.7 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,4TBDMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[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[Si](C)(C)C(C)(C)C | 4056.8 | Semi standard non polar | 33892256 | Isoferulic acid 3-O-glucuronide,4TBDMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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 | 4032.9 | 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 - Isoferulic acid 3-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zi3-9175000000-4bffa5032a0119b3dbaa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoferulic acid 3-O-glucuronide GC-MS (4 TMS) - 70eV, Positive | splash10-0006-1372059000-7b4407f8a87af85a556c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoferulic acid 3-O-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 - Isoferulic acid 3-O-glucuronide 10V, Positive-QTOF | splash10-0fba-0809000000-73927f8880312ad6c993 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 20V, Positive-QTOF | splash10-002b-0901000000-3fc6034bebb10e6211f5 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 40V, Positive-QTOF | splash10-004j-1900000000-404987ecfb4d10a54396 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 10V, Negative-QTOF | splash10-014l-1709000000-cfdf4dd2009b2c6a0e97 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 20V, Negative-QTOF | splash10-002f-1903000000-55bae741a25dfe015552 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 40V, Negative-QTOF | splash10-002f-1900000000-861bd0f26ad0bda9cddf | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 10V, Positive-QTOF | splash10-0fbi-0509000000-5b8c3013c941cbbcbb65 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 20V, Positive-QTOF | splash10-004j-0923000000-3c57f1a73f30ae36d0c8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 40V, Positive-QTOF | splash10-0gyk-1910000000-93972f87218a0be3a8b4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 10V, Negative-QTOF | splash10-05r0-0109000000-ebf6b9833f6b8f8533e8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 20V, Negative-QTOF | splash10-0a4j-1948000000-7d77b44f0d00243d2c72 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 40V, Negative-QTOF | splash10-000t-4931000000-6afac32f6dae6a879e63 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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