Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:40:19 UTC |
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Updated at | 2021-08-19 23:59:22 UTC |
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NP-MRD ID | NP0002783 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-Methylbenzyl alcohol |
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Provided By | BMRB |
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Description | 3-Methylbenzyl alcohol is also known as (3-methylphenyl)methanol or m-tolyl carbinol. It was first documented in 2003 (PMID: 12791539). Based on a literature review a significant number of articles have been published on 3-methylbenzyl alcohol (PMID: 17984079) (PMID: 20082074) (PMID: 22078029) (PMID: 23071444). |
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Structure | InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 |
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Synonyms | Value | Source |
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(3-Methylphenyl)methanol | ChEBI | 3-Methyl-benzenemethanol | ChEBI | m-Methyl benzyl alcohol | ChEBI | m-Tolyl carbinol | ChEBI | m-Methylbenzyl alcohol | MetaCyc | 3-MBA | MeSH |
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Chemical Formula | C8H10O |
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Average Mass | 122.1670 Da |
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Monoisotopic Mass | 122.07316 Da |
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IUPAC Name | (3-methylphenyl)methanol |
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Traditional Name | 3-methylbenzyl alcohol |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=CC(CO)=C1 |
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InChI Identifier | InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 |
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InChI Key | JJCKHVUTVOPLBV-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, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, 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 | This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. |
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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 | Benzyl alcohols |
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Direct Parent | Benzyl alcohols |
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Alternative Parents | |
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Substituents | - Benzyl alcohol
- Toluene
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental Properties | |
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Predicted Properties | |
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External Links |
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HMDB ID | Not Available |
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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 | 10992 |
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KEGG Compound ID | C07216 |
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BioCyc ID | 3-METHYLBENZYL-ALCOHOL |
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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 | 27995 |
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Good Scents ID | rw1191971 |
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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 ]
- Vaidyanathan A, Foy JW, Schatz R: Inhibition of rat respiratory-tract cytochrome P-450 isozymes following inhalation of m-Xylene: possible role of metabolites. J Toxicol Environ Health A. 2003 Jun 27;66(12):1133-43. doi: 10.1080/15287390306359. [PubMed:12791539 ]
- Kim D, Choi KY, Yoo M, Choi JN, Lee CH, Zylstra GJ, Kang BS, Kim E: Benzylic and aryl hydroxylations of m-xylene by o-xylene dioxygenase from Rhodococcus sp. strain DK17. Appl Microbiol Biotechnol. 2010 May;86(6):1841-7. doi: 10.1007/s00253-009-2418-5. Epub 2010 Jan 15. [PubMed:20082074 ]
- Silva-Rocha R, de Jong H, Tamames J, de Lorenzo V: The logic layout of the TOL network of Pseudomonas putida pWW0 plasmid stems from a metabolic amplifier motif (MAM) that optimizes biodegradation of m-xylene. BMC Syst Biol. 2011 Nov 11;5:191. doi: 10.1186/1752-0509-5-191. [PubMed:22078029 ]
- de Las Heras A, Fraile S, de Lorenzo V: Increasing signal specificity of the TOL network of Pseudomonas putida mt-2 by rewiring the connectivity of the master regulator XylR. PLoS Genet. 2012;8(10):e1002963. doi: 10.1371/journal.pgen.1002963. Epub 2012 Oct 11. [PubMed:23071444 ]
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