Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:22 UTC |
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Update date | 2020-02-24 19:10:31 UTC |
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Primary ID | FDB002438 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Tracheloside |
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Description | Tracheloside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Tracheloside has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and safflowers (Carthamus tinctorius). This could make tracheloside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tracheloside. |
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CAS Number | 33464-71-0 |
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Structure | |
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Synonyms | Synonym | Source |
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(-)-Tracheloside | HMDB | Tracheloside | db_source |
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Predicted Properties | |
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Chemical Formula | C27H34O12 |
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IUPAC name | 4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one |
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InChI Identifier | InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3 |
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InChI Key | LWYAMIUSVGPFKS-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(OC)C=C(CC2COC(=O)C2(O)CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1 |
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Average Molecular Weight | 550.5517 |
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Monoisotopic Molecular Weight | 550.205026552 |
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Classification |
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Description | Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Lignan glycosides |
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Sub Class | Not Available |
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Direct Parent | Lignan glycosides |
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Alternative Parents | |
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Substituents | - Lignan glycoside
- Dibenzylbutyrolactone
- Lignan lactone
- Tetrahydrofuran lignan
- 9,9p-epoxylignan
- Furanoid lignan
- Phenolic glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- O-dimethoxybenzene
- Dimethoxybenzene
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Anisole
- Alkyl aryl ether
- Fatty acyl
- Oxane
- Monocyclic benzene moiety
- Monosaccharide
- Gamma butyrolactone
- Benzenoid
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Ether
- Polyol
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Primary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- 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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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 | C 58.90%; H 6.22%; O 34.87% | DFC |
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Melting Point | Mp 168-170° | DFC |
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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 | [a]20D -60 (EtOH) | DFC |
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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 | Tracheloside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05as-6942260000-2426d86287749bdee4d3 | Spectrum | Predicted GC-MS | Tracheloside, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fmi-3922006000-2d8203309c5ec08df867 | Spectrum | Predicted GC-MS | Tracheloside, "Tracheloside,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_3_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_3_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_3_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_3_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_3_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tracheloside, TMS_3_8, 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 | splash10-0fe0-0329070000-229302209e65124822b1 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0439000000-d5cc767f04ebfe852c8a | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0913000000-3967bc3beda4dfc8beb1 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f72-1285090000-564d6ad59e10c3547541 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0079-1339030000-e3502794bac3fac48305 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-059i-2209000000-57a68803022cd006acc2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0101190000-02f9e74f6bd720376143 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0079-1649180000-8231476d2085a730cdbf | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-059i-7639230000-ee0bee4b02884535bddd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udr-0104090000-a66abf583ba48d15974e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f79-0955270000-f2f733da92b2b6f752c0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-1923520000-839e75363de898826eec | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 26503677 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 53462879 |
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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 | HMDB30557 |
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CRC / DFC (Dictionary of Food Compounds) ID | MBB20-R:CLT74-I |
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EAFUS ID | Not Available |
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Dr. Duke ID | TRACHELOSIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00032370 |
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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 | Descriptor | ID | Definition | Reference |
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anti estrogenic | 35222 | A substance that diminishes the rate of a chemical reaction. | DUKE | anti hypertensive | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | cardiosedative | 38070 | A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres. | DUKE | cardiotonic | 38070 | A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres. | DUKE | respira inhibitor | 35222 | A substance that diminishes the rate of a chemical reaction. | DUKE | respirastimulant | | | DUKE |
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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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