Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-08 19:15:40 UTC |
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Update Date | 2022-03-07 03:18:17 UTC |
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HMDB ID | HMDB0240497 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dihydroisoferulic acid 3-glucuronide |
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Description | Dihydroisoferulic acid 3-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 Dihydroisoferulic acid 3-glucuronide. |
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Structure | [H][C@@]1(OC2=C(OC)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C16H20O10/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/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 |
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Synonyms | Value | Source |
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Dihydroisoferulate 3-glucuronide | Generator |
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Chemical Formula | C16H20O10 |
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Average Molecular Weight | 372.326 |
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Monoisotopic Molecular Weight | 372.105646844 |
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IUPAC Name | (2S,3S,4S,5R,6S)-6-[5-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-6-[5-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(OC2=C(OC)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O |
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InChI Identifier | InChI=1S/C16H20O10/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/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 |
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InChI Key | OSJGZCUHTGTJHT-JHZZJYKESA-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
- Hexose monosaccharide
- O-glycosyl compound
- 3-phenylpropanoic-acid
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Beta-hydroxy acid
- Oxane
- Pyran
- Dicarboxylic acid or derivatives
- Benzenoid
- Monosaccharide
- Hydroxy acid
- Monocyclic benzene moiety
- Secondary alcohol
- Ether
- Acetal
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- 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 | 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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Dihydroisoferulic acid 3-glucuronide,1TMS,isomer #1 | COC1=CC=C(CCC(=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 | 2982.4 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,1TMS,isomer #2 | COC1=CC=C(CCC(=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 | 2997.8 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,1TMS,isomer #3 | COC1=CC=C(CCC(=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 | 3008.3 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,1TMS,isomer #4 | COC1=CC=C(CCC(=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 | 3003.0 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,1TMS,isomer #5 | COC1=CC=C(CCC(=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 | 3006.9 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #1 | COC1=CC=C(CCC(=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 | 2893.9 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #10 | COC1=CC=C(CCC(=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 | 2966.9 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #2 | COC1=CC=C(CCC(=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 | 2921.4 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #3 | COC1=CC=C(CCC(=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 | 2927.8 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #4 | COC1=CC=C(CCC(=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 | 2923.6 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #5 | COC1=CC=C(CCC(=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 | 2959.8 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #6 | COC1=CC=C(CCC(=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 | 2951.2 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #7 | COC1=CC=C(CCC(=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 | 2950.1 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #8 | COC1=CC=C(CCC(=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 | 2976.9 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #9 | COC1=CC=C(CCC(=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 | 2987.5 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #1 | COC1=CC=C(CCC(=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 | 2895.0 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #10 | COC1=CC=C(CCC(=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 | 2977.6 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #2 | COC1=CC=C(CCC(=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 | 2909.2 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #3 | COC1=CC=C(CCC(=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 | 2897.9 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #4 | COC1=CC=C(CCC(=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 | 2914.7 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #5 | COC1=CC=C(CCC(=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 | 2929.3 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #6 | COC1=CC=C(CCC(=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 | 2910.4 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #7 | COC1=CC=C(CCC(=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 | 2975.3 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #8 | COC1=CC=C(CCC(=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 | 2989.8 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #9 | COC1=CC=C(CCC(=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 | 2961.9 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,4TMS,isomer #1 | COC1=CC=C(CCC(=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 | 2943.0 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,4TMS,isomer #2 | COC1=CC=C(CCC(=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 | 2970.0 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,4TMS,isomer #3 | COC1=CC=C(CCC(=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 | 2935.7 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,4TMS,isomer #4 | COC1=CC=C(CCC(=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 | 2926.2 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,4TMS,isomer #5 | COC1=CC=C(CCC(=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 | 2995.1 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,5TMS,isomer #1 | COC1=CC=C(CCC(=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 | 2987.6 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,1TBDMS,isomer #1 | COC1=CC=C(CCC(=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 | 3275.2 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,1TBDMS,isomer #2 | COC1=CC=C(CCC(=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 | 3282.0 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,1TBDMS,isomer #3 | COC1=CC=C(CCC(=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 | 3257.3 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,1TBDMS,isomer #4 | COC1=CC=C(CCC(=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 | 3262.1 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,1TBDMS,isomer #5 | COC1=CC=C(CCC(=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 | 3268.5 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #1 | COC1=CC=C(CCC(=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 | 3461.2 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #10 | COC1=CC=C(CCC(=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 | 3442.9 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #2 | COC1=CC=C(CCC(=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 | 3460.3 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #3 | COC1=CC=C(CCC(=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 | 3464.0 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #4 | COC1=CC=C(CCC(=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 | 3472.6 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #5 | COC1=CC=C(CCC(=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 | 3473.7 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #6 | COC1=CC=C(CCC(=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 | 3465.6 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #7 | COC1=CC=C(CCC(=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 | 3480.3 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #8 | COC1=CC=C(CCC(=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 | 3437.5 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #9 | COC1=CC=C(CCC(=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 | 3452.4 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #1 | COC1=CC=C(CCC(=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 | 3645.0 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #10 | COC1=CC=C(CCC(=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 | 3609.2 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #2 | COC1=CC=C(CCC(=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 | 3639.1 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #3 | COC1=CC=C(CCC(=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 | 3650.6 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #4 | COC1=CC=C(CCC(=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 | 3615.2 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #5 | COC1=CC=C(CCC(=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 | 3632.5 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #6 | COC1=CC=C(CCC(=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 | 3617.9 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #7 | COC1=CC=C(CCC(=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 | 3627.1 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #8 | COC1=CC=C(CCC(=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 | 3668.0 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #9 | COC1=CC=C(CCC(=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 | 3625.6 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,4TBDMS,isomer #1 | COC1=CC=C(CCC(=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 | 3778.8 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,4TBDMS,isomer #2 | COC1=CC=C(CCC(=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 | 3819.6 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,4TBDMS,isomer #3 | COC1=CC=C(CCC(=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 | 3781.1 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,4TBDMS,isomer #4 | COC1=CC=C(CCC(=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 | 3772.7 | Semi standard non polar | 33892256 | Dihydroisoferulic acid 3-glucuronide,4TBDMS,isomer #5 | COC1=CC=C(CCC(=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 | 3833.5 | 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 - Dihydroisoferulic acid 3-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 - Dihydroisoferulic acid 3-glucuronide 10V, Positive-QTOF | splash10-057i-0904000000-3215bc96fe32efb38321 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisoferulic acid 3-glucuronide 20V, Positive-QTOF | splash10-004i-0901000000-181d2f5f6b76078a03df | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisoferulic acid 3-glucuronide 40V, Positive-QTOF | splash10-01y9-0911000000-a5a34638d8bdf2f1a1f5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisoferulic acid 3-glucuronide 10V, Negative-QTOF | splash10-00di-0109000000-86512e870e928d78dfbc | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisoferulic acid 3-glucuronide 20V, Negative-QTOF | splash10-0k92-4913000000-2eebe5a916eff531341e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisoferulic acid 3-glucuronide 40V, Negative-QTOF | splash10-0002-4911000000-21fde6321adc6ee457f6 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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