Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:13 UTC |
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Update date | 2018-05-29 01:24:33 UTC |
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Primary ID | FDB016069 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Methylellagic acid 8-(3-acetylrhamnoside) |
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Description | 3-Methylellagic acid 8-(3-acetylrhamnoside) belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on 3-Methylellagic acid 8-(3-acetylrhamnoside). |
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CAS Number | 302-72-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C23H20O13 |
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IUPAC name | 2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl acetate |
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InChI Identifier | InChI=1S/C23H20O13/c1-6-14(27)20(33-7(2)24)15(28)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3 |
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InChI Key | ULZKIGKDWCAPHH-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(OC(C)=O)C3O)C(=O)OC1=C24 |
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Average Molecular Weight | 504.3971 |
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Monoisotopic Molecular Weight | 504.090390726 |
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Classification |
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Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Hydrolyzable tannins |
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Direct Parent | Hydrolyzable tannins |
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Alternative Parents | |
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Substituents | - Hydrolyzable tannin
- Ellagic_acid
- Phenolic glycoside
- Hexose monosaccharide
- Coumarin
- Glycosyl compound
- Isocoumarin
- O-glycosyl compound
- Benzopyran
- 2-benzopyran
- 1-benzopyran
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Monosaccharide
- Oxane
- Heteroaromatic compound
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Oxacycle
- Ether
- Organoheterocyclic compound
- Carbonyl group
- Organic oxide
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | 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 | 3-Methylellagic acid 8-(3-acetylrhamnoside), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056r-9302600000-2a34270eb24e43a88ea5 | Spectrum | Predicted GC-MS | 3-Methylellagic acid 8-(3-acetylrhamnoside), 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9531148000-e75020ed3d4e2677ec04 | 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 | splash10-014i-0129630000-08714e10e514398a3eb5 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0129100000-3dd895357dc83792e544 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gba-1398000000-b93b52e6c1f6447585c6 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-1000-3234950000-98865151a64c4b9c7ea5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06dj-6297500000-1d785c22fc75be0ef806 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0avi-7192000000-2ee6e524fd6b141f0cb5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0012190000-5bfbad7f61c425f96841 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-1102900000-aa16400056823932021f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5l-3091100000-07dfd7f65006ac85fb3e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0019000000-455e50d3e64fe1254f13 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0019000000-439c5182c9e6a6679441 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ke-9337200000-9d0bd698a0b337997d8d | 2021-09-24 | 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 | HMDB37081 |
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CRC / DFC (Dictionary of Food Compounds) ID | HJC14-Y:KMO67-A |
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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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