Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:43:16 UTC |
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Updated at | 2021-08-12 19:52:28 UTC |
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NP-MRD ID | NP0002904 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Orthanilic acid |
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Provided By | BMRB |
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Description | 2-Aminobenzenesulfonic acid, also known as O-aminobenzenesulphonate or aniline-O-sulfonic acid, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. 2-Aminobenzenesulfonic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on 2-Aminobenzenesulfonic acid (PMID: 20638913) (PMID: 23392615) (PMID: 33676646) (PMID: 32433994). |
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Structure | InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) |
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Synonyms | Value | Source |
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1-Aminobenzene-2-sulfonic acid | ChEBI | 2-Sulfanilic acid | ChEBI | Aniline-O-sulfonic acid | ChEBI | Aniline-O-sulphonic acid | ChEBI | O-Aminobenzenesulfonic acid | ChEBI | O-Sulfanilic acid | ChEBI | Orthanilic acid | ChEBI | 1-Aminobenzene-2-sulfonate | Generator | 1-Aminobenzene-2-sulphonate | Generator | 1-Aminobenzene-2-sulphonic acid | Generator | 2-Sulfanilate | Generator | 2-Sulphanilate | Generator | 2-Sulphanilic acid | Generator | Aniline-O-sulfonate | Generator | Aniline-O-sulphonate | Generator | O-Aminobenzenesulfonate | Generator | O-Aminobenzenesulphonate | Generator | O-Aminobenzenesulphonic acid | Generator | O-Sulfanilate | Generator | O-Sulphanilate | Generator | O-Sulphanilic acid | Generator | Orthanilate | Generator | 2-Aminobenzenesulfonate | Generator | 2-Aminobenzenesulphonate | Generator | 2-Aminobenzenesulphonic acid | Generator | Ortho-sulfanilic acid | HMDB |
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Chemical Formula | C6H7NO3S |
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Average Mass | 173.1900 Da |
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Monoisotopic Mass | 173.01466 Da |
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IUPAC Name | 2-aminobenzene-1-sulfonic acid |
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Traditional Name | orthanilic acid |
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CAS Registry Number | Not Available |
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SMILES | NC1=CC=CC=C1S(O)(=O)=O |
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InChI Identifier | InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) |
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InChI Key | ZMCHBSMFKQYNKA-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzenesulfonic acids and derivatives |
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Direct Parent | Benzenesulfonic acids and derivatives |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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External Links |
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HMDB ID | HMDB0304940 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 6660 |
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KEGG Compound ID | C06333 |
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BioCyc ID | 2-AMINOBENZENESULFONATE |
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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 | 6926 |
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PDB ID | Not Available |
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ChEBI ID | 1015 |
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Good Scents ID | Not Available |
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References |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Sanchis C, Ghanem MA, Salavagione HJ, Morallon E, Bartlett PN: The oxidation of ascorbate at copolymeric sulfonated poly(aniline) coated on glassy carbon electrodes. Bioelectrochemistry. 2011 Feb;80(2):105-13. doi: 10.1016/j.bioelechem.2010.06.006. Epub 2010 Jul 1. [PubMed:20638913 ]
- Kale SS, Priya G, Kotmale AS, Gawade RL, Puranik VG, Rajamohanan PR, Sanjayan GJ: Orthanilic acid-promoted reverse turn formation in peptides. Chem Commun (Camb). 2013 Mar 18;49(22):2222-4. doi: 10.1039/c3cc40522b. [PubMed:23392615 ]
- Wu F, Gu L, Dai X, Yang S, Xu F, Fang X, Yu S, Ding CF: Direct and simultaneous recognition of the positional isomers of aminobenzenesulfonic acid by TIMS-TOF-MS. Talanta. 2021 May 1;226:122085. doi: 10.1016/j.talanta.2021.122085. Epub 2021 Jan 7. [PubMed:33676646 ]
- Fatima M, Saeed M, Aslam M, Lindstrom RW, Farooq R: Application of novel bacterial consortium for biodegradation of aromatic amine 2-ABS using response surface methodology. J Microbiol Methods. 2020 Jul;174:105941. doi: 10.1016/j.mimet.2020.105941. Epub 2020 May 17. [PubMed:32433994 ]
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