Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:38:37 UTC |
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Updated at | 2021-08-12 19:51:56 UTC |
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NP-MRD ID | NP0002715 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | cis-3-chloroacrylic acid |
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Provided By | BMRB |
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Description | Cis-3-Chloroacrylic acid belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof. Cis-3-Chloroacrylic acid exists in all living organisms, ranging from bacteria to humans. Cis-3-Chloroacrylic 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 cis-3-Chloroacrylic acid (PMID: 21447597) (PMID: 34019384) (PMID: 29184004) (PMID: 29111295). |
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Structure | InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1- |
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Synonyms | Value | Source |
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cis-3-Chloroacrylate | Generator |
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Chemical Formula | C3H3ClO2 |
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Average Mass | 106.5080 Da |
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Monoisotopic Mass | 105.98216 Da |
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IUPAC Name | (2Z)-3-chloroprop-2-enoic acid |
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Traditional Name | cis-3-chloroacrylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)\C=C/Cl |
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InChI Identifier | InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1- |
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InChI Key | MHMUCYJKZUZMNJ-UPHRSURJSA-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, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 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 acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Acrylic acids and derivatives |
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Direct Parent | Acrylic acids and derivatives |
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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 | 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 | HMDB0060457 |
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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 | 558892 |
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KEGG Compound ID | C06615 |
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BioCyc ID | Not Available |
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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 | 643794 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Good Scents ID | Not Available |
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References |
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General References | - Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
- 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 ]
- Baas BJ, Medellin BP, LeVieux JA, Erwin K, Lancaster EB, Johnson WH Jr, Kaoud TS, Moreno RY, de Ruijter M, Babbitt PC, Zhang YJ, Whitman CP: Kinetic and Structural Analysis of Two Linkers in the Tautomerase Superfamily: Analysis and Implications. Biochemistry. 2021 Jun 8;60(22):1776-1786. doi: 10.1021/acs.biochem.1c00220. Epub 2021 May 21. [PubMed:34019384 ]
- Davidson R, Baas BJ, Akiva E, Holliday GL, Polacco BJ, LeVieux JA, Pullara CR, Zhang YJ, Whitman CP, Babbitt PC: A global view of structure-function relationships in the tautomerase superfamily. J Biol Chem. 2018 Feb 16;293(7):2342-2357. doi: 10.1074/jbc.M117.815340. Epub 2017 Nov 28. [PubMed:29184004 ]
- LeVieux JA, Baas BJ, Kaoud TS, Davidson R, Babbitt PC, Zhang YJ, Whitman CP: Kinetic and structural characterization of a cis-3-Chloroacrylic acid dehalogenase homologue in Pseudomonas sp. UW4: A potential step between subgroups in the tautomerase superfamily. Arch Biochem Biophys. 2017 Dec 15;636:50-56. doi: 10.1016/j.abb.2017.10.018. Epub 2017 Oct 27. [PubMed:29111295 ]
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