| 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 18:06:30 UTC |
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| Update Date | 2022-03-07 02:53:41 UTC |
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| HMDB ID | HMDB0033392 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | C.I. Acid Red 13 |
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| Description | C.I. Acid Red 13 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. Based on a literature review very few articles have been published on C.I. Acid Red 13. |
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| Structure | OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1)S(O)(=O)=O InChI=1S/C20H14N2O7S2/c23-18-9-5-12-11-13(30(24,25)26)6-7-14(12)20(18)22-21-17-8-10-19(31(27,28)29)16-4-2-1-3-15(16)17/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+ |
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| Synonyms | | Value | Source |
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| C.I. 16045 | HMDB | | C.I. acid red 13, 8ci | HMDB | | C.I. FOOD red 4 | HMDB | | Fast red e | HMDB | | 6-Hydroxy-5-[(e)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulfonate | Generator | | 6-Hydroxy-5-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulphonate | Generator | | 6-Hydroxy-5-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulphonic acid | Generator |
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| Chemical Formula | C20H14N2O7S2 |
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| Average Molecular Weight | 458.464 |
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| Monoisotopic Molecular Weight | 458.024242192 |
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| IUPAC Name | 6-hydroxy-5-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulfonic acid |
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| Traditional Name | 6-hydroxy-5-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulfonic acid |
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| CAS Registry Number | 25317-26-4 |
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| SMILES | OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C20H14N2O7S2/c23-18-9-5-12-11-13(30(24,25)26)6-7-14(12)20(18)22-21-17-8-10-19(31(27,28)29)16-4-2-1-3-15(16)17/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+ |
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| InChI Key | NLWPUNWFCUWCEU-QURGRASLSA-N |
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| Chemical Taxonomy |
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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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| 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 IndicesUnderivatizedDerivatized| Derivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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| C.I. Acid Red 13,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4376.0 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC=C23)C2=CC=CC=C12 | 4302.9 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,1TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4259.5 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4195.6 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 3962.6 | Standard non polar | 33892256 | | C.I. Acid Red 13,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 4230.8 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 3984.9 | Standard non polar | 33892256 | | C.I. Acid Red 13,2TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4086.3 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,2TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 3957.6 | Standard non polar | 33892256 | | C.I. Acid Red 13,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 4095.7 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CC=C12 | 4068.7 | Standard non polar | 33892256 | | C.I. Acid Red 13,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4609.4 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=CC3=CC(S(=O)(=O)O)=CC=C23)C2=CC=CC=C12 | 4545.5 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4508.2 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4647.7 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O)C2=CC=CC=C12 | 4433.8 | Standard non polar | 33892256 | | C.I. Acid Red 13,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 4672.1 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 4449.7 | Standard non polar | 33892256 | | C.I. Acid Red 13,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4570.7 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C2C(/N=N/C3=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C(O)C=CC2=C1 | 4453.4 | Standard non polar | 33892256 | | C.I. Acid Red 13,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 4748.8 | Semi standard non polar | 33892256 | | C.I. Acid Red 13,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC2=C1/N=N/C1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 4800.8 | Standard non polar | 33892256 |
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| Spectra |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Acid Red 13 GC-MS (Non-derivatized) - 70eV, Positive | splash10-00b9-0395400000-90a82b350809d9850ddb | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Acid Red 13 GC-MS (1 TMS) - 70eV, Positive | splash10-00di-3292610000-65fc44d39ce0d1cfbb61 | 2017-10-06 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Acid Red 13 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Acid Red 13 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 10V, Positive-QTOF | splash10-0a4l-0021900000-f4e5ce940929b069f043 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 20V, Positive-QTOF | splash10-004i-0779500000-915772cb052b4aa57efa | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 40V, Positive-QTOF | splash10-0002-0592000000-c523a7c24938aa792bf6 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 10V, Negative-QTOF | splash10-0a4i-0041900000-efd36331a9558cf96f40 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 20V, Negative-QTOF | splash10-0aei-2195800000-f0f5815a9bce162afd5a | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 40V, Negative-QTOF | splash10-05gu-3980000000-b95b87b46f1405c830f3 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 10V, Negative-QTOF | splash10-0a4i-0000900000-6766223d427c9ccfa9f1 | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 20V, Negative-QTOF | splash10-053r-9002800000-8ae81eaabb0a23de437d | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 40V, Negative-QTOF | splash10-0f8a-6943000000-a457b7849358acff2260 | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 10V, Positive-QTOF | splash10-0adi-0053900000-c249a89afd8e6dfd9585 | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 20V, Positive-QTOF | splash10-000i-0091100000-6ae35cb441d5960fd5f1 | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Acid Red 13 40V, Positive-QTOF | splash10-0a4i-0950000000-65889abd316f383ae065 | 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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| Not Available |
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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 | FDB011425 |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 30776997 |
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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 | Not Available |
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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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