Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:29 UTC |
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Update date | 2018-05-28 22:34:15 UTC |
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Primary ID | FDB000232 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Sanguisorbic acid dilactone |
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Description | Sanguisorbic acid dilactone 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. Sanguisorbic acid dilactone 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 | Synonym | Source |
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Sanguisorbate dilactone | Generator | 3,4-Dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}oxy)benzoate | Generator |
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Predicted Properties | |
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Chemical Formula | C21H10O13 |
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IUPAC name | 3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl}oxy)benzoic acid |
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InChI Identifier | InChI=1S/C21H10O13/c22-6-1-4(19(28)29)2-8(12(6)24)32-18-11-10-9-5(20(30)33-17(10)14(26)15(18)27)3-7(23)13(25)16(9)34-21(11)31/h1-3,22-27H,(H,28,29) |
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InChI Key | DBLLWHYTKRSJEV-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)C1=CC(OC2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)=C(O)C(O)=C1 |
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Average Molecular Weight | 470.2963 |
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Monoisotopic Molecular Weight | 470.012140406 |
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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
- 7,8-dihydroxycoumarin
- Gallic acid or derivatives
- Dihydroxybenzoic acid
- Isocoumarin
- Diaryl ether
- Coumarin
- Hydroxybenzoic acid
- Benzopyran
- 1-benzopyran
- 2-benzopyran
- Benzoic acid
- Benzoic acid or derivatives
- Phenoxy compound
- Phenol ether
- Catechol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Lactone
- Monocarboxylic acid or derivatives
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | Sanguisorbic acid dilactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f96-0001900000-30f35ff87b3ab59b0dcb | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-2000049000-22e6acf9266b9fc91a08 | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TMS_3_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TMS_4_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TMS_4_17, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TMS_4_18, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TMS_5_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TMS_5_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TMS_5_15, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TBDMS_3_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TBDMS_3_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TBDMS_3_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, TBDMS_3_26, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sanguisorbic acid dilactone, "Sanguisorbic acid dilactone,3TMS,#10" 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 | splash10-00di-0000900000-5684b40d6a63f93265ef | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0umi-0101900000-efba53849560a720a54c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfs-1957200000-8039ee0bfd80ee9ba578 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0001900000-2a81ee19e7844b62df57 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016r-0312900000-136c7e8eea2f61266a4f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0891000000-c9a6f03c6472a9014153 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-0100900000-b537e9971b259dfd21eb | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fk9-0100900000-0a9aaadcbc2b7180377f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f96-2509800000-6a3dbbc84ebbb60aea0d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kb-0070900000-9a8f8eaee9989ee069df | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00vi-0904800000-415121812e857c4d0f9d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00ke-1119400000-a18d65a9dd1b4174a957 | 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 | 443 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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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