| Record Information |
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| Version | 1.0 |
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| Creation date | 2020-04-06 11:10:38 UTC |
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| Update date | 2020-04-06 23:43:20 UTC |
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| Primary ID | FDB111699 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide |
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| Description | 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-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. 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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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 | C17H22O11 |
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| IUPAC name | (2S,3S,4S,5R,6S)-6-{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| InChI Identifier | InChI=1S/C17H22O11/c18-8(5-7-1-3-9(19)10(20)6-7)2-4-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-20,22-24H,2,4-5H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1 |
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| InChI Key | FZTBEBWSWJPSHQ-AHLSELSJSA-N |
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| Isomeric SMILES | OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C=C1 |
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| Average Molecular Weight | 402.35 |
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| Monoisotopic Molecular Weight | 402.116211546 |
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| Classification |
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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
- Hexose monosaccharide
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Hydroxy acid
- Monosaccharide
- Benzenoid
- Oxane
- Pyran
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid
- Acetal
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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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| 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 | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05i9-9723000000-42b9b972c960fd7c43f9 | Spectrum | | Predicted GC-MS | 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-6122119000-79b4f2a38a18e3fff263 | Spectrum | | Predicted GC-MS | 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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 | splash10-0a70-0595100000-5f55f438d395ca557db5 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-2962000000-9c0b358dde04d43da752 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-7941000000-03f6f894d0f11aa27fc0 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0392200000-b7124ec206c8fba6bfc8 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-3972000000-55e8895c7829ddc756d9 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6u-9840000000-97103e4362f5332822c4 | 2017-10-06 | 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 | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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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 | |
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