Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:49 UTC |
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Update date | 2015-07-20 21:37:32 UTC |
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Primary ID | FDB001076 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Cochineal Red A |
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Description | Synthetic food colouring
Because it is an azo dye, it may elicit intolerance in people allergic to salicylates (aspirin). Additionally, it is a histamine liberator, and may intensify symptoms of asthma.; Ponceau 4R (also known as Food Red 7[citation needed], C.I. 16255[citation needed], Cochineal Red A[citation needed], New Coccine, Acid Red 18, SX purple[citation needed]) is a synthetic colourant that may be added to foods to induce a colour change. It is denoted by E Number E124, and has the capacity for inducing an allergic reaction. Its chemical name is trisodium salt of 1-(4-sulpho-1-napthylazo)- 2-napthol- 6,8-disulphonic acid.; Ponceau 4R is a red azo dye usually synthesized from coal tar which can be used in a variety of food products. |
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CAS Number | 7244-14-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H14N2O10S3 |
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IUPAC name | 7-hydroxy-8-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonic acid |
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InChI Identifier | InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+ |
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InChI Key | JZGWEIPJUAIDHM-QURGRASLSA-N |
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Isomeric SMILES | OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O |
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Average Molecular Weight | 538.528 |
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Monoisotopic Molecular Weight | 537.981056748 |
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Classification |
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Description | Belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | 1,1'-azonaphthalenes |
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Direct Parent | 1,1'-azonaphthalenes |
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Alternative Parents | |
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Substituents | - 1,1'-azonaphthalene
- 2-naphthalene sulfonate
- 1-naphthalene sulfonate
- Naphthalene sulfonic acid or derivatives
- 2-naphthalene sulfonic acid or derivatives
- 1-naphthalene sulfonic acid or derivatives
- Naphthalene sulfonate
- 2-naphthol
- Arylsulfonic acid or derivatives
- 1-sulfo,2-unsubstituted aromatic compound
- 1-hydroxy-2-unsubstituted benzenoid
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Azo compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organic oxide
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | Industrial application: |
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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 | Cochineal Red A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0abj-0183930000-10173846688acf0aa460 | Spectrum | Predicted GC-MS | Cochineal Red A, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-2054290000-1d1406621f596b21cd3c | Spectrum | Predicted GC-MS | Cochineal Red A, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cochineal Red A, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cochineal Red A, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cochineal Red A, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cochineal Red A, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cochineal Red A, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cochineal Red A, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Cochineal Red A, "Cochineal Red A,1TMS,#1" 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 | splash10-0079-0011290000-7442d4fcdafce7ee8dfb | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0022930000-1beb59e9fcdd60edb8d4 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0239200000-f6ec2416d228d5b9dd45 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0022290000-162e0ddba488154d73ac | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-2045960000-fd35af997105419ac239 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0083-3392000000-0796c42aa02562b0f0a4 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0022090000-bc747b3cbb3d562ca22d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-0093240000-d4c05d1a3be7d808d4c4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-1931110000-1b931b40476b5e84ab94 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000090000-20f074deed63688606cd | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0019-8000090000-2e6b66829f3c97c2f523 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9712000000-7aabbdbe4b66025e61a1 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 10807381 |
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ChEMBL ID | CHEMBL2007771 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5473446 |
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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 | HMDB29855 |
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CRC / DFC (Dictionary of Food Compounds) ID | BRY16-W:BRY16-W |
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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 | Cochineal_Red_A |
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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 | show |
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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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