| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 02:04:25 UTC |
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| Update Date | 2016-11-09 01:22:41 UTC |
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| Accession Number | CHEM042491 |
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| Identification |
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| Common Name | Hydroxytyrosol 3-O-beta-D-glucuronide |
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| Class | Small Molecule |
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| Description | Hydroxytyrosol 3-o-beta-d-glucuronide is soluble (in water) and a weakly acidic compound (based on its pKa). |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Hydroxytyrosol 3-O-b-D-glucuronide | Generator | | Hydroxytyrosol 3-O-β-D-glucuronide | Generator |
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| Chemical Formula | C14H18O9 |
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| Average Molecular Mass | 330.289 g/mol |
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| Monoisotopic Mass | 330.095 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid |
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| Traditional Name | (3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid |
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| SMILES | OCCC1=CC(O[C@@H]2OC([C@@H](O)[C@H](O)C2O)C(O)=O)=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11?,12?,14+/m0/s1 |
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| InChI Key | CPHMFZSEPDNJAZ-JCCXBDGPSA-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
- O-glycosyl compound
- Tyrosol derivative
- Tyrosol
- Phenoxy compound
- Phenol ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Hydroxy acid
- Pyran
- Benzenoid
- Monosaccharide
- Oxane
- Monocyclic benzene moiety
- Secondary alcohol
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Oxacycle
- Acetal
- Carboxylic acid
- Carboxylic acid derivative
- Primary alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-08g0-0916000000-1e2b160f76380dbb55ff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-0900000000-e83970638e5633d7c90f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052r-1900000000-9c0c1fdc043ae181f96b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fb9-1957000000-f53f2ab415322a9881d7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uki-1921000000-ebc6d933ba193d27b27f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udr-3900000000-e07dad973884dc8b63f7 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | FDB031323 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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