| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:30 UTC |
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| Update date | 2019-11-26 03:01:33 UTC |
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| Primary ID | FDB007220 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Orsellinic acid 2-O-beta-D-glucoside |
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| Description | Orsellinic acid 2-o-beta-d-glucoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides 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. Orsellinic acid 2-o-beta-d-glucoside is soluble (in water) and a weakly acidic compound (based on its pKa). Orsellinic acid 2-o-beta-d-glucoside can be found in cloves, which makes orsellinic acid 2-o-beta-d-glucoside a potential biomarker for the consumption of this food product. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C14H18O9 |
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| IUPAC name | 4-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid |
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| InChI Identifier | InChI=1S/C14H18O9/c1-5-2-6(16)3-7(9(5)13(20)21)22-14-12(19)11(18)10(17)8(4-15)23-14/h2-3,8,10-12,14-19H,4H2,1H3,(H,20,21) |
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| InChI Key | AQLSLUZPCXWYQZ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1C(O)=O |
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| Average Molecular Weight | 330.2873 |
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| Monoisotopic Molecular Weight | 330.095082174 |
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| Classification |
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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
- Hexose monosaccharide
- O-glycosyl compound
- Hydroxybenzoic acid
- Benzoic acid or derivatives
- Benzoic acid
- Phenoxy compound
- Benzoyl
- M-cresol
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Sugar acid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Oxane
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Primary 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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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0159-0936000000-ead1a93c37c5c94bff87 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gb9-0910000000-0d11819b3543ba29935d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-2900000000-58a90dad3b0b7dcfab5c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00or-1958000000-1ce80f0ed4eb96133f48 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01b9-1941000000-ce8e1f502d1296657875 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xr-2900000000-9070dc8e4db233ba0970 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0905000000-916f6a29d15d87818276 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900000000-901d54ddfdd420019c60 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-3900000000-156a05c10d178e092de4 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0200-0329000000-dc5529f9db9d62818eb1 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-0f38739172ee17a290dd | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-1900000000-1b074dfd25e45d1e5e35 | 2021-10-21 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | HHX21-L:FON42-V |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | ORSELLINIC-ACID-2-O-BETA-D-GLUCOSIDE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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