Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:43:31 UTC |
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Updated at | 2021-08-19 23:59:32 UTC |
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NP-MRD ID | NP0002915 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Tributyl Phosphate |
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Provided By | BMRB |
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Description | TRIBUTYL PHOSPHATE, also known as butyl phosphate or TBP, belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains. It was first documented in 2008 (PMID: 17984079). Based on a literature review a small amount of articles have been published on TRIBUTYL PHOSPHATE (PMID: 23644771) (PMID: 23963271) (PMID: 31557052). |
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Structure | InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 |
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Synonyms | Value | Source |
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Butyl phosphate | ChEBI | Phosphoric acid tri-N-butyl ester | ChEBI | Phosphoric acid, tributyl ester | ChEBI | TBP | ChEBI | Tri-N-butyl phosphate | ChEBI | Tributyle (phosphate de) | ChEBI | Tributylphosphat | ChEBI | Tributylphosphate | ChEBI | Butyl phosphoric acid | Generator | Phosphate tri-N-butyl ester | Generator | Phosphate, tributyl ester | Generator | Tri-N-butyl phosphoric acid | Generator | Tributyle (phosphoric acid de) | Generator | Tributylphosphoric acid | Generator | TRIBUTYL phosphoric acid | Generator | Tri-(N-butyl )-phosphate | HMDB | Tri-N-butylphosphate | HMDB |
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Chemical Formula | C12H27O4P |
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Average Mass | 266.3180 Da |
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Monoisotopic Mass | 266.16470 Da |
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IUPAC Name | tributyl phosphate |
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Traditional Name | tributyl phosphate |
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CAS Registry Number | Not Available |
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SMILES | CCCCOP(=O)(OCCCC)OCCCC |
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InChI Identifier | InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 |
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InChI Key | STCOOQWBFONSKY-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, benzene, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, benzene, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, benzene, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, benzene, 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 trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic phosphoric acids and derivatives |
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Sub Class | Phosphate esters |
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Direct Parent | Trialkyl phosphates |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic acyclic 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 | 280 mg/L @ 25 °C (exp) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Predicted Properties | |
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External Links |
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HMDB ID | HMDB0259164 |
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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 | 29090 |
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KEGG Compound ID | C14439 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Tributyl_phosphate |
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METLIN ID | Not Available |
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PubChem Compound | 31357 |
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PDB ID | Not Available |
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ChEBI ID | 35019 |
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Good Scents ID | rw1291841 |
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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 ]
- Kulkarni SV, Markad VL, Melo JS, D'Souza SF, Kodam KM: Biodegradation of tributyl phosphate using Klebsiella pneumoniae sp. S3. Appl Microbiol Biotechnol. 2014 Jan;98(2):919-29. doi: 10.1007/s00253-013-4938-2. Epub 2013 May 5. [PubMed:23644771 ]
- Rangu SS, Muralidharan B, Tripathi SC, Apte SK: Tributyl phosphate biodegradation to butanol and phosphate and utilization by a novel bacterial isolate, Sphingobium sp. strain RSMS. Appl Microbiol Biotechnol. 2014 Mar;98(5):2289-96. doi: 10.1007/s00253-013-5158-5. Epub 2013 Aug 21. [PubMed:23963271 ]
- Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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