Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:00 UTC |
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Update date | 2019-11-26 03:16:50 UTC |
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Primary ID | FDB018879 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Gallic acid 4-O-(6-galloylglucoside) |
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Description | Gallic acid 4-O-(6-galloylglucoside) 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. Gallic acid 4-O-(6-galloylglucoside) has been detected, but not quantified in, green vegetables. This could make gallic acid 4-O-(6-galloylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gallic acid 4-O-(6-galloylglucoside). |
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CAS Number | 87087-62-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H20O14 |
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IUPAC name | 3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acid |
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InChI Identifier | InChI=1S/C20H20O14/c21-8-3-7(4-9(22)13(8)25)19(31)32-5-12-14(26)15(27)16(28)20(33-12)34-17-10(23)1-6(18(29)30)2-11(17)24/h1-4,12,14-16,20-28H,5H2,(H,29,30) |
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InChI Key | YWUUUONTCOYVTR-UHFFFAOYSA-N |
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Isomeric SMILES | OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C=C2O)C(O)=O)C1O |
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Average Molecular Weight | 484.3644 |
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Monoisotopic Molecular Weight | 484.085305348 |
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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
- Galloyl ester
- Gallic acid or derivatives
- O-glycosyl compound
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Hydroxybenzoic acid
- Benzoate ester
- Benzoic acid
- Pyrogallol derivative
- Benzenetriol
- Benzoic acid or derivatives
- Phenoxy compound
- Phenol ether
- Resorcinol
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Sugar acid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Oxane
- Monosaccharide
- Benzenoid
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- 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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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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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 | Gallic acid 4-O-(6-galloylglucoside), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uxr-3794300000-0910b4c2b2deefaa0f83 | Spectrum | Predicted GC-MS | Gallic acid 4-O-(6-galloylglucoside), 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ik9-3942806000-022f976a434258b13113 | Spectrum | Predicted GC-MS | Gallic acid 4-O-(6-galloylglucoside), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Gallic acid 4-O-(6-galloylglucoside), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Gallic acid 4-O-(6-galloylglucoside), TBDMS_3_30, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Gallic acid 4-O-(6-galloylglucoside), "Gallic acid 4-O-(6-galloylglucoside),3TBDMS,#30" TMS, 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 | splash10-014r-0622900000-d0f9b52c88debfb26f13 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0v6r-0921200000-5961bacfcd83953513d3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0umi-0900000000-4e4f39f4b39acb646998 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0159-0920600000-78caeed9c922ae804800 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0910100000-2facf0e378b04a5bcd15 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1900000000-7ec09f19f11af07412a9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0201900000-6583a61d86aa1c81eb27 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0i00-0932100000-31c01608862935a61984 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01dj-4902100000-e6d1adde4b7faba13eb7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fri-0702900000-266259f2913728f0c99a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uy0-0913200000-861810cd551e4ba8d97b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0900100000-292022a62b1e674bddfe | 2021-09-23 | 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 | HMDB39326 |
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CRC / DFC (Dictionary of Food Compounds) ID | LGO68-W:LMZ02-R |
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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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