Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-07-16 16:52:41 UTC |
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Update Date | 2022-03-07 03:18:16 UTC |
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HMDB ID | HMDB0240371 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Hydroxyphenylpropionic acid glucuronide |
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Description | 3-Hydroxyphenylpropionic acid glucuronide, also known as 3-(phenyl)propanoic 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 3-Hydroxyphenylpropionic acid glucuronide. |
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Structure | [H][C@@]1(OC2=CC=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1 |
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Synonyms | Value | Source |
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3-Hydroxyphenylpropionate glucuronide | Generator | 3-(2-Carboxyethyl)phenyl beta-D-glucopyranosiduronic acid | HMDB | 3-(2-Carboxyethyl)phenyl β-D-glucopyranosiduronic acid | HMDB | 3-(Hydroxyphenyl)propanoic acid glucuronide | HMDB | 3-(Hydroxyphenyl)propanoic acid-O-glucuronide | HMDB | 3-(Hydroxyphenyl)propionic acid glucuronide | HMDB | 3-(Hydroxyphenyl)propionic acid-O-glucuronide | HMDB | 3-(Phenyl)propanoic acid-3'-O-glucuronide | HMDB | 3-(Phenyl)propanoic acid-3’-O-glucuronide | HMDB | 3-(Phenyl)propionic acid-3'-O-glucuronide | HMDB | 3-(Phenyl)propionic acid-3’-O-glucuronide | HMDB | 3-Hydroxyphenylpropanoic acid glucuronide | HMDB | 3-Hydroxyphenylpropanoic acid-O-glucuronide | HMDB | 3-Hydroxyphenylpropionic acid-O-glucuronide | HMDB | 3-Hydroxyphenylpropionic acid glucuronide | HMDB |
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Chemical Formula | C15H18O9 |
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Average Molecular Weight | 342.3 |
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Monoisotopic Molecular Weight | 342.09508216 |
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IUPAC Name | (2S,3S,4S,5R,6S)-6-[3-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-6-[3-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | 86321-27-9 |
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SMILES | O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CCC(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1 |
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InChI Key | YFLHDBYZUJBQGB-DKBOKBLXSA-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
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- 3-phenylpropanoic-acid
- O-glycosyl compound
- Phenoxy compound
- Phenol ether
- Beta-hydroxy acid
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 179.838 | 30932474 | DeepCCS | [M-H]- | 177.442 | 30932474 | DeepCCS | [M-2H]- | 210.461 | 30932474 | DeepCCS | [M+Na]+ | 185.807 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Hydroxyphenylpropionic acid glucuronide,1TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@H]1O | 2830.0 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,1TMS,isomer #2 | C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 2845.1 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,1TMS,isomer #3 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1 | 2813.6 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,1TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@H]1O | 2840.5 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,1TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | 2839.2 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #1 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@@H]1O[Si](C)(C)C | 2828.1 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 2809.5 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1 | 2777.8 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 2806.1 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C | 2826.0 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #5 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 2777.7 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 2801.7 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #7 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O | 2831.3 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #8 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1 | 2765.6 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #9 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1 | 2773.4 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C | 2841.5 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #10 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1 | 2775.4 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 2825.8 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #3 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1 | 2775.1 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #4 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1 | 2779.1 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #5 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1 | 2772.3 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 2831.0 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #7 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 2779.7 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #8 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 2784.4 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #9 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 2844.9 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,4TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1 | 2805.8 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,4TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 2869.6 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,4TMS,isomer #3 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1 | 2818.3 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,4TMS,isomer #4 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[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]2O)=C1 | 2817.4 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,4TMS,isomer #5 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1 | 2844.2 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,5TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[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]2O[Si](C)(C)C)=C1 | 2883.7 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@H]1O | 3084.8 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3105.1 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1 | 3100.4 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@H]1O | 3093.7 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O)[C@@H]1O | 3115.8 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid 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=CC=CC(CCC(=O)O)=C2)[C@@H]1O[Si](C)(C)C(C)(C)C | 3295.6 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3330.9 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1 | 3306.2 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3316.4 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3281.2 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3315.2 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 3332.8 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3295.9 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1 | 3309.8 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1 | 3304.2 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid 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=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C | 3469.8 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[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]2O)=C1 | 3506.5 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 3490.3 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3481.0 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[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]2O)=C1 | 3496.4 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[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]2O)=C1 | 3472.0 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 3485.5 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3513.3 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1 | 3487.3 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 3522.1 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1 | 3640.5 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[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 | 3708.2 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1 | 3646.0 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[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]2O)=C1 | 3641.2 | Semi standard non polar | 33892256 | 3-Hydroxyphenylpropionic acid glucuronide,4TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1 | 3686.1 | 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 - 3-Hydroxyphenylpropionic acid glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxyphenylpropionic acid 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 - 3-Hydroxyphenylpropionic acid glucuronide 10V, Positive-QTOF | splash10-004j-0709000000-aa13049d1b79ccbf1e0c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide 20V, Positive-QTOF | splash10-056s-0469000000-e5b30327e5df3c34547e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide 40V, Positive-QTOF | splash10-0fc0-1920000000-bb4054d358de08dde609 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide 10V, Negative-QTOF | splash10-00r6-0619000000-e0b0d0f2adbecbd4caeb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide 20V, Negative-QTOF | splash10-014i-2922000000-9298f48525eb548c78d9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide 40V, Negative-QTOF | splash10-014i-0900000000-02b849486f67892f374e | 2021-09-24 | 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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