Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:40:15 UTC |
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Update Date | 2022-03-07 02:55:19 UTC |
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HMDB ID | HMDB0037423 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) |
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Description | Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, cucumbers (Cucumis sativus), and rice (Oryza sativa). This could make isoscoparin 2''-(6-(e)-p-coumaroylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoscoparin 2''-(6-(E)-p-coumaroylglucoside). |
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Structure | COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(O)C=C2O1 InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+ |
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Synonyms | Value | Source |
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[6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid | HMDB |
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Chemical Formula | C37H38O18 |
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Average Molecular Weight | 770.6868 |
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Monoisotopic Molecular Weight | 770.205814412 |
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IUPAC Name | [6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | [6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | 99445-33-7 |
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SMILES | COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+ |
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InChI Key | PLLYYRRPIIWFON-RUDMXATFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid C-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid c-glycoside
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Phenolic glycoside
- Coumaric acid ester
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- O-glycosyl compound
- Disaccharide
- C-glycosyl compound
- Glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Methoxyphenol
- Styrene
- Anisole
- Methoxybenzene
- Phenol ether
- Phenoxy compound
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Oxane
- Enoate ester
- Vinylogous acid
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Polyol
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Primary alcohol
- Organic oxygen compound
- Alcohol
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 10V, Positive-QTOF | splash10-0gvk-0300902600-feff61cbf29542e8c000 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 20V, Positive-QTOF | splash10-01ot-0300900000-87a5fc213f8504d8f2e4 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 40V, Positive-QTOF | splash10-01ta-0409500000-5bd8d804db87f415b0b3 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 10V, Negative-QTOF | splash10-03dj-0911201400-0132e1020538c5cc6d93 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 20V, Negative-QTOF | splash10-03dj-0901300100-6c736adf42fd59a70408 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 40V, Negative-QTOF | splash10-03di-1903300000-90e858390dd2bca094e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 10V, Positive-QTOF | splash10-00di-0000000900-b774b12a9096f9aed919 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 20V, Positive-QTOF | splash10-00di-0000000900-b774b12a9096f9aed919 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 40V, Positive-QTOF | splash10-00di-0300009600-a079329eb84ca623acbb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 10V, Negative-QTOF | splash10-014i-0000000900-9c1860f1744186d571c2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 20V, Negative-QTOF | splash10-014i-0000000900-c47a172765a63eba5866 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 40V, Negative-QTOF | splash10-00ri-0920025500-1de7ff9627c819d1db38 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB016470 |
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KNApSAcK ID | C00006334 |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 131752187 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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