Methyl acetate (BioDeep_00000003239)

 

Secondary id: BioDeep_00000861066, BioDeep_00001867713

human metabolite PANOMIX_OTCML-2023 Endogenous Volatile Flavor Compounds


代谢物信息卡片


Ethyl ester OF monoacetic acid

化学式: C3H6O2 (74.0367776)
中文名称: 乙酸甲酯
谱图信息: 最多检出来源 Macaca mulatta(otcml) 0.13%

分子结构信息

SMILES: CC(=O)OC
InChI: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3

描述信息

Methyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Methyl acetate is present in apple, grape, banana and other fruits. Methyl acetate is a flavouring ingredient and it is an ester that, in the laboratory, is synthesized from acetic acid and methanol in the presence of strong acids such as sulfuric acid in an esterification reaction. In the presence of strong bases such as sodium hydroxide or strong acids such as hydrochloric acid or sulfuric acid it is hydrolyzed back into methanol and acetic acid, especially at elevated temperature. Methyl acetate, also known as acetic acid methyl ester or methyl ethanoate, is a clear, flammable liquid with a characteristic, not unpleasant smell like certain glues or nail polish removers. Methyl acetate has characteristics very similar to its analog ethyl acetate. Methyl acetate is used as a solvent in glues, paints, and nail polish removers, in chemical reactions, and for extractions. Methyl acetate is a non-polar (lipophilic) to weakly polar (hydrophilic) aprotic solvent. Methyl acetate has a solubility of 25\\% in water at room temperature. At elevated temperature its solubility in water is much higher. Methyl acetate is not stable in the presence of strong aqueous bases or acids. The conversion of methyl acetate back into its components, by an acid, is a first-order reaction with respect to the ester. The reaction of methyl acetate and a base, for example sodium hydroxide, is a second-order reaction with respect to both reactants
Methyl acetate is an ester that is synthesized from acetic acid and methanol in the presence of strong acids such as sulfuric acid in an esterification reaction. In the presence of strong bases such as sodium hydroxide or strong acids such as hydrochloric acid or sulfuric acid it is hydrolyzed back into methanol and acetic acid, especially at elevated temperature.; Methyl acetate, also known as acetic acid methyl ester or methyl ethanoate, is a clear, flammable liquid with a characteristic, not unpleasant smell like certain glues or nail polish removers. Methyl acetate has characteristics very similar to its analog ethyl acetate. Methyl acetate is used as a solvent in glues, paints, and nail polish removers, in chemical reactions, and for extractions. Methyl acetate is a non-polar (lipophilic) to weakly polar (hydrophilic) aprotic solvent. Methyl acetate has a solubility of 25\\% in water at room temperature. At elevated temperature its solubility in water is much higher. Methyl acetate is not stable in the presence of strong aqueous bases or acids. Methyl acetate is VOC exempt.; The conversion of methyl acetate back into its components, by an acid, is a first-order reaction with respect to the ester. The reaction of methyl acetate and a base, for example sodium hydroxide, is a second-order reaction with respect to both reactants. Methyl acetate is a flavouring agent and can be found in many foods, some of which are apple, grape, banana, orange mint, and ginger.

同义名列表

32 个代谢物同义名

Ethyl ester OF monoacetic acid; Methylester kiseliny octove; Methyl ester OF acetic acid; Acetic acid, methyl ester; Acetic acid methyl ester; Acetic acid,methyl ester; Acetic acid de methyle; Methyle (acetate de); METHYL acetATE, 97\\%; Methyl ethanoic acid; Acetate methyl ester; Methyl acetic ester; Metile (acetato di); Methyl acetic acid; Acetate de methyle; Methyl ethanoate; METHYL ACETATE; Methyl-acetate; Methylacetaat; Octan metylu; Methylacetat; CH3COOCH3; FEMA 2676; CH3CO2CH3; HSDB 95; Devoton; Tereton; Metile; AcOMe; MeOAc; Methyl acetate; Methyl acetate



数据库引用编号

17 个数据库交叉引用编号

分类词条

相关代谢途径

Reactome(0)

BioCyc(1)

PlantCyc(0)

代谢反应

1 个相关的代谢反应过程信息。

Reactome(0)

BioCyc(1)

WikiPathways(0)

Plant Reactome(0)

INOH(0)

PlantCyc(0)

COVID-19 Disease Map(0)

PathBank(0)

PharmGKB(0)

14 个相关的物种来源信息

在这里通过桑基图来展示出与当前的这个代谢物在我们的BioDeep知识库中具有相关联信息的其他代谢物。在这里进行关联的信息来源主要有：

  • PubMed: 来源于PubMed文献库中的文献信息，我们通过自然语言数据挖掘得到的在同一篇文献中被同时提及的相关代谢物列表，这个列表按照代谢物同时出现的文献数量降序排序，取前10个代谢物作为相关研究中关联性很高的代谢物集合展示在桑基图中。
  • NCBI Taxonomy: 通过文献数据挖掘，得到的代谢物物种来源信息关联。这个关联信息同样按照出现的次数降序排序，取前10个代谢物作为高关联度的代谢物集合展示在桑吉图上。
  • Chemical Taxonomy: 在物质分类上处于同一个分类集合中的其他代谢物
  • Chemical Reaction: 在化学反应过程中，存在为当前代谢物相关联的生化反应过程中的反应底物或者反应产物的关联代谢物信息。

点击图上的相关代谢物的名称，可以跳转到相关代谢物的信息页面。



文献列表

  • Mingyang Song, Zheming Ying, Xixiang Ying, Lianqun Jia, Guanlin Yang. Two new natural products from Portulaca oleracea L. and their bioactivities. Zeitschrift fur Naturforschung. C, Journal of biosciences. 2023 May; 78(5-6):253-259. doi: 10.1515/znc-2022-0197. [PMID: 36762738]
  • Sezin Erarpat, Süleyman Bodur, Miray Öner, Ömer Tahir Günkara, Sezgin Bakırdere. A simple and efficient derivatization strategy combined with switchable solvent liquid-liquid microextraction hydroxychloroquine methyl acetate-d3 -based quadruple isotope dilution gas chromatography mass spectrometry for the determination of hydroxychloroquine sulfate in biological fluids. Rapid communications in mass spectrometry : RCM. 2022 Jun; 36(12):e9282. doi: 10.1002/rcm.9282. [PMID: 35229402]
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  • Tobie D Lee, Olivia W Lee, Kyle R Brimacombe, Lu Chen, Rajarshi Guha, Sabrina Lusvarghi, Bethilehem G Tebase, Carleen Klumpp-Thomas, Robert W Robey, Suresh V Ambudkar, Min Shen, Michael M Gottesman, Matthew D Hall. A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Molecular pharmacology. 2019 11; 96(5):629-640. doi: 10.1124/mol.119.115964. [PMID: 31515284]
  • Kolby Jardine, Frederik Wegener, Leif Abrell, Joost van Haren, Christiane Werner. Phytogenic biosynthesis and emission of methyl acetate. Plant, cell & environment. 2014 Feb; 37(2):414-24. doi: 10.1111/pce.12164. [PMID: 23862653]
  • Krzysztof Murzyn, Maciej Bratek, Marta Pasenkiewicz-Gierula. Refined OPLS all-atom force field parameters for n-pentadecane, methyl acetate, and dimethyl phosphate. The journal of physical chemistry. B. 2013 Dec; 117(51):16388-96. doi: 10.1021/jp408162d. [PMID: 24286298]
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  • Massimo Moretti, Roberta Bonfiglioli, Donatella Feretti, Sofia Pavanello, Francesca Mussi, Maria G Grollino, Milena Villarini, Anna Barbieri, Elisabetta Ceretti, Mariella Carrieri, Annamaria Buschini, Massimo Appolloni, Luca Dominici, Laura Sabatini, Umberto Gelatti, Giovanni B Bartolucci, Paola Poli, Laura Stronati, Giuseppe Mastrangelo, Silvano Monarca. A study protocol for the evaluation of occupational mutagenic/carcinogenic risks in subjects exposed to antineoplastic drugs: a multicentric project. BMC public health. 2011 Mar; 11(?):195. doi: 10.1186/1471-2458-11-195. [PMID: 21450074]
  • Nicolas Salem, Yu Kuang, David Corn, Bernadette Erokwu, Jeffrey A Kolthammer, Haibin Tian, Chunying Wu, Fangjing Wang, Yanming Wang, Zhenghong Lee. [(Methyl)1-(11)c]-acetate metabolism in hepatocellular carcinoma. Molecular imaging and biology. 2011 Feb; 13(1):140-51. doi: 10.1007/s11307-010-0308-y. [PMID: 20401538]
  • Shiro Saka, Fadjar Goembira, Zul Ilham. Comment on 'A glycerol-free process to produce biodiesel by supercritical methyl acetate technology: an optimization study via response surface methodology'. Bioresource technology. 2011 Feb; 102(4):3989; author reply 3990-1. doi: 10.1016/j.biortech.2010.11.001. [PMID: 21109431]
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