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 18:06:17 UTC |
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Update Date | 2022-03-07 02:53:41 UTC |
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HMDB ID | HMDB0033389 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | C.I. Food Black 1 |
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Description | C.I. Food Black 1 belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on C.I. Food Black 1. |
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Structure | CC(=O)NC1=CC=C(C2=CC(=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O InChI=1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b31-30+,33-32+ |
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Synonyms | Value | Source |
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4-(acetylamino)-5-Hydroxy-6-[[7-sulfO-4-[(4-sulfophenyl)azo]-1-naphthalenyl]azo]-1,7-naphthalenedisulfonic acid, 9ci | HMDB | Black BN | HMDB | Black PN | HMDB | Blue black BN | HMDB | Brilliant acid black BN extra pure a | HMDB | Brilliant acid black bna export | HMDB | Brilliant black | HMDB | Brilliant black a | HMDB | Brilliant black BN | HMDB | C.I. 28440 | HMDB | e151 | HMDB | FOOD Black 1 | HMDB | N-{8-hydroxy-4,6-disulfO-7-[(e)-2-{7-sulfO-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-yl}ethanimidate | Generator | N-{8-hydroxy-4,6-disulphO-7-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-yl}ethanimidate | Generator | N-{8-hydroxy-4,6-disulphO-7-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-yl}ethanimidic acid | Generator |
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Chemical Formula | C28H21N5O14S4 |
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Average Molecular Weight | 779.751 |
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Monoisotopic Molecular Weight | 778.996783165 |
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IUPAC Name | 4-acetamido-5-hydroxy-6-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-1,7-disulfonic acid |
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Traditional Name | 4-acetamido-5-hydroxy-6-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-1,7-disulfonic acid |
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CAS Registry Number | 2519-30-4 |
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SMILES | CC(=O)NC1=CC=C(C2=CC(=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b31-30+,33-32+ |
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InChI Key | RXERRVKLABZRCU-CJQWSLHQSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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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 | Naphthalene sulfonic acids and derivatives |
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Direct Parent | 2-naphthalene sulfonates |
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Alternative Parents | |
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Substituents | - 1-naphthalene sulfonic acid or derivatives
- 2-naphthalene sulfonic acid or derivatives
- 2-naphthalene sulfonate
- 1-naphthalene sulfonate
- 1-naphthol
- Benzenesulfonate
- Arylsulfonic acid or derivatives
- N-acetylarylamine
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- N-arylamide
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Acetamide
- Azo compound
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxygen compound
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- 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 | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - C.I. Food Black 1 GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dj-1722029500-80da16dd6c97cc025b41 | 2017-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TBDMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - C.I. Food Black 1 GC-MS (TBDMS_1_6) - 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 - C.I. Food Black 1 10V, Positive-QTOF | splash10-01q9-0000001900-1789f3049bb695036fab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Black 1 20V, Positive-QTOF | splash10-02aj-0000008900-ce5cd6a6851b81e006a4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Black 1 40V, Positive-QTOF | splash10-015c-0000009000-a8684ddd997a3cf4ab7a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Black 1 10V, Negative-QTOF | splash10-004i-0000003900-feed43d1c0ca69782832 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Black 1 20V, Negative-QTOF | splash10-00nk-2000009700-613671aee1c5727e3c98 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Black 1 40V, Negative-QTOF | splash10-05o3-9020004300-2d97e5b424454240696e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Black 1 10V, Positive-QTOF | splash10-0019-0000000900-c2669ba7613726de5662 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Black 1 20V, Positive-QTOF | splash10-052r-0000003900-62fadb9a967092b44e3b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Black 1 40V, Positive-QTOF | splash10-0aor-0102029000-b16fd425e7cedef83f31 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Black 1 10V, Negative-QTOF | splash10-004i-0000000900-dd725d611863b9b5b408 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Black 1 20V, Negative-QTOF | splash10-004i-2300200900-c4aac18764e867f265ec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - C.I. Food Black 1 40V, Negative-QTOF | splash10-01bc-1900007000-7922dcd63a585a2b3f7f | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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