Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-07 18:56:55 UTC |
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Update Date | 2022-03-07 03:18:16 UTC |
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HMDB ID | HMDB0240440 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Hydroxyphenylacetic acid glucuronide |
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Description | 2-Hydroxyphenylacetic acid glucuronide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 2-Hydroxyphenylacetic acid glucuronide. |
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Structure | [H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C InChI=1S/C17H22O6/c1-9-10(2)15(16(20)21)23-17(11(9)3)22-13-7-5-4-6-12(13)8-14(18)19/h4-7,9-11,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10?,11?,15-,17+/m0/s1 |
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Synonyms | Value | Source |
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2-Hydroxyphenylacetate glucuronide | Generator | (2S,4S,6S)-6-[2-(Carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylate | HMDB |
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Chemical Formula | C17H22O6 |
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Average Molecular Weight | 322.357 |
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Monoisotopic Molecular Weight | 322.141638428 |
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IUPAC Name | (2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acid |
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Traditional Name | (2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C |
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InChI Identifier | InChI=1S/C17H22O6/c1-9-10(2)15(16(20)21)23-17(11(9)3)22-13-7-5-4-6-12(13)8-14(18)19/h4-7,9-11,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10?,11?,15-,17+/m0/s1 |
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InChI Key | MLBYCKGONSBJSK-IYJSFKGYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Phenol ether
- Pyran
- Oxane
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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]+ | 176.204 | 30932474 | DeepCCS | [M-H]- | 173.712 | 30932474 | DeepCCS | [M-2H]- | 207.204 | 30932474 | DeepCCS | [M+Na]+ | 183.521 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Hydroxyphenylacetic acid glucuronide,1TMS,isomer #1 | CC1[C@H](OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)O[C@H](C(=O)O)C(C)[C@@H]1C | 2460.2 | Semi standard non polar | 33892256 | 2-Hydroxyphenylacetic acid glucuronide,1TMS,isomer #2 | CC1[C@H](OC2=CC=CC=C2CC(=O)O)O[C@H](C(=O)O[Si](C)(C)C)C(C)[C@@H]1C | 2444.7 | Semi standard non polar | 33892256 | 2-Hydroxyphenylacetic acid glucuronide,2TMS,isomer #1 | CC1[C@H](OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)O[C@H](C(=O)O[Si](C)(C)C)C(C)[C@@H]1C | 2436.1 | Semi standard non polar | 33892256 | 2-Hydroxyphenylacetic acid glucuronide,1TBDMS,isomer #1 | CC1[C@H](OC2=CC=CC=C2CC(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)C(C)[C@@H]1C | 2699.4 | Semi standard non polar | 33892256 | 2-Hydroxyphenylacetic acid glucuronide,1TBDMS,isomer #2 | CC1[C@H](OC2=CC=CC=C2CC(=O)O)O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)[C@@H]1C | 2699.7 | Semi standard non polar | 33892256 | 2-Hydroxyphenylacetic acid glucuronide,2TBDMS,isomer #1 | CC1[C@H](OC2=CC=CC=C2CC(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)[C@@H]1C | 2894.4 | Semi standard non polar | 33892256 |
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