Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:27 UTC |
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Update date | 2019-11-26 03:19:50 UTC |
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Primary ID | FDB021066 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-O-Sinapoylglucose |
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Description | 1-O-Sinapoylglucose belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 1-O-Sinapoylglucose has been detected, but not quantified in, a few different foods, such as brassicas, brussel sprouts (Brassica oleracea var. gemmifera), and green vegetables. This could make 1-O-sinapoylglucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-O-Sinapoylglucose. |
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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 | C17H22O10 |
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IUPAC name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
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InChI Identifier | InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+ |
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InChI Key | XRKBRPFTFKKHEF-ONEGZZNKSA-N |
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Isomeric SMILES | COC1=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O |
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Average Molecular Weight | 386.3506 |
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Monoisotopic Molecular Weight | 386.121296924 |
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Classification |
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Description | Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Hydroxycinnamic acid glycosides |
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Alternative Parents | |
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Substituents | - Hydroxycinnamic acid glycoside
- O-cinnamoyl glycoside
- Coumaric acid or derivatives
- Cinnamic acid ester
- Monosaccharide sulfate
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Fatty acyl
- Benzenoid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Monosaccharide
- Monocyclic benzene moiety
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Organic sulfuric acid or derivatives
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Monocarboxylic acid or derivatives
- Acetal
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 1-O-Sinapoylglucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9525000000-a9b3f78be9de57cc9ca2 | Spectrum | Predicted GC-MS | 1-O-Sinapoylglucose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0bt9-2241129000-f37bb98e9e2ae1fcf1d0 | Spectrum | Predicted GC-MS | 1-O-Sinapoylglucose, 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 | splash10-0cg0-0694000000-0606e9b0340d1d5a5bbe | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05r1-1951000000-e1c077aaf346adb6a683 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05r0-5920000000-e91550dbb840ce501d26 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0192000000-8c94299e76a560761b15 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-074i-3971000000-77e1e23e6a72e00cac34 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9870000000-1aad1f182dc84b54adc5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dr-0394000000-7393f48c33b217d2ce8f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0abi-1596000000-0b220c5804537001fece | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-3894000000-ce7038479c30f0ab37ef | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0239000000-c2e1bfdbc31bf38d7b8e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-0941000000-3a828f024d2190232f4e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00n0-5981000000-3bd055bfd68f5eebc8d2 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 24785464 |
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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 | HMDB41175 |
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CRC / DFC (Dictionary of Food Compounds) ID | KKL05-D:NKJ28-J |
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EAFUS ID | Not Available |
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Dr. Duke ID | 1-O-P-SINAPOYL-BETA-D-GLUCOSE |
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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 | — 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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