| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:04:52 UTC |
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| Update Date | 2020-05-11 20:25:19 UTC |
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| BMDB ID | BMDB0010350 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 2-Phenylethanol glucuronide |
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| Description | 2-Phenylethanol glucuronide 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. 2-Phenylethanol glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 2-Phenylethanol glucuronoside | HMDB | | (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylate | HMDB |
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| Chemical Formula | C14H18O7 |
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| Average Molecular Weight | 298.2885 |
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| Monoisotopic Molecular Weight | 298.10525293 |
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| IUPAC Name | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid |
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| Traditional Name | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | O[C@@H]1[C@@H](O)[C@H](OCCC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O |
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| InChI Identifier | InChI=1S/C14H18O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)/t9-,10-,11+,12-,14+/m0/s1 |
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| InChI Key | HIXLLXLCNONZRH-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
- Beta-hydroxy acid
- Monocyclic benzene moiety
- Hydroxy acid
- Benzenoid
- Monosaccharide
- Pyran
- Oxane
- Secondary alcohol
- Acetal
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- 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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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Solid |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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