Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:42:04 UTC |
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Updated at | 2021-08-12 19:52:20 UTC |
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NP-MRD ID | NP0002854 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-Naphthoic acid |
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Provided By | BMRB |
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Description | 2-Naphthoic acid, also known as b-naphthoate, belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 2-Naphthoic acid exists in all living organisms, ranging from bacteria to humans. 2-Naphthoic 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. 2-Naphthoic acid is found in Mus musculus. It was first documented in 1997 (PMID: 19005807). Based on a literature review a significant number of articles have been published on 2-Naphthoic acid (PMID: 17984079) (PMID: 19712381) (PMID: 30466032) (PMID: 28963971). |
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Structure | OC(=O)C1=CC2=CC=CC=C2C=C1 InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13) |
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Synonyms | Value | Source |
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2-Naphthalenecarboxylic acid | ChEBI | beta-Naphthoic acid | ChEBI | Isonaphthoic acid | ChEBI | 2-Naphthalenecarboxylate | Generator | b-Naphthoate | Generator | b-Naphthoic acid | Generator | beta-Naphthoate | Generator | Β-naphthoate | Generator | Β-naphthoic acid | Generator | Isonaphthoate | Generator | 2-Naphthoate | Generator | 2-Naphthoic acid, copper (2+) salt | HMDB | 2-Naphthoic acid, palladium (2+) salt | HMDB | 2-Naphthoic acid, potassium salt | HMDB | 2-Naphthoic acid, sodium salt | HMDB | 2-Naphthoic acid hydride | HMDB | 2-Naphthoic acid, ammonium salt | HMDB |
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Chemical Formula | C11H8O2 |
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Average Mass | 172.1800 Da |
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Monoisotopic Mass | 172.05243 Da |
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IUPAC Name | naphthalene-2-carboxylic acid |
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Traditional Name | β-naphthoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC2=CC=CC=C2C=C1 |
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InChI Identifier | InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13) |
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InChI Key | UOBYKYZJUGYBDK-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 | 1H NMR Spectrum (1D, 500 MHz, ethanol, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, ethanol, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, ethanol, 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 | |
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Species Where Detected | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. 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 | Naphthalenecarboxylic acids and derivatives |
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Direct Parent | Naphthalenecarboxylic acids |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic homopolycyclic 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 | HMDB0245249 |
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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 | C00000736 |
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Chemspider ID | 6856 |
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KEGG Compound ID | C14101 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | 2-Naphthoic acid |
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METLIN ID | Not Available |
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PubChem Compound | 7123 |
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PDB ID | Not Available |
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ChEBI ID | 36106 |
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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 ]
- Schalk M, Pierrel MA, Zimmerlin A, Batard Y, Durst F, Werck-Reichhart D: Xenobiotics: Substrates and inhibitors of the plant cytochrome P450. Environ Sci Pollut Res Int. 1997;4(4):229-34. doi: 10.1007/BF02986353. [PubMed:19005807 ]
- Meckenstock RU, Safinowski M, Griebler C: Anaerobic degradation of polycyclic aromatic hydrocarbons. FEMS Microbiol Ecol. 2004 Jul 1;49(1):27-36. doi: 10.1016/j.femsec.2004.02.019. [PubMed:19712381 ]
- Li NN, Ma YQ, Sun XJ, Li MQ, Zeng S, Xing ZY, Li JL: A dual-function probe based on naphthalene for fluorescent turn-on recognition of Cu(2+) and colorimetric detection of Fe(3+) in neat H2O. Spectrochim Acta A Mol Biomol Spectrosc. 2019 Mar 5;210:266-274. doi: 10.1016/j.saa.2018.11.031. Epub 2018 Nov 14. [PubMed:30466032 ]
- Ghosh S, Khan MA, Ganguly A, Masum AA, Alam MA, Guchhait N: Binding mode dependent signaling for the detection of Cu(2+): An experimental and theoretical approach with practical applications. Spectrochim Acta A Mol Biomol Spectrosc. 2018 Feb 5;190:471-477. doi: 10.1016/j.saa.2017.09.049. Epub 2017 Sep 19. [PubMed:28963971 ]
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