2-Heptanone (BioDeep_00000004219)

 

Secondary id: BioDeep_00000405577, BioDeep_00000859883

human metabolite Endogenous BioNovoGene_Lab2019


代谢物信息卡片


N-Pentyl methyl ketone

化学式: C7H14O (114.10445940000001)
中文名称: 2-庚酮, 2-庚酮, 2-庚酮, 2-庚酮
谱图信息: 最多检出来源 Homo sapiens(feces) 96.97%

分子结构信息

SMILES: CCCCCC(=O)C
InChI: InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

描述信息

2-Heptanone, also known as butylacetone or heptan-2-one, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Heptanone is a ketone with the molecular formula C7H14O. 2-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Heptanone exists in all living species, ranging from bacteria to humans. 2-Heptanone is a sweet, cinnamon, and coconut tasting compound. 2-Heptanone is found, on average, in the highest concentration within a few different foods, such as corns, cow milk, and peppermints. 2-Heptanone has also been detected, but not quantified in several different foods, such as tarragons, blackberries, tortilla chips, ceylon cinnamons, and evergreen blackberries. 2-Heptanone is one of the metabolites of n-heptane found in the urine of employees exposed to heptane in shoe and tire factories. 2-Heptanone, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, nonalcoholic fatty liver disease, crohns disease, and hepatic encephalopathy; 2-heptanone has also been linked to the inborn metabolic disorder celiac disease. It is a colorless to white liquid with a banana-like, fruity odor.
Present in apple, morello cherry, feijoa fruit, grapes, quince, clove bud, cheeses, wines, black tea, raw shrimp, Ceylon cinnamon, rancid coconut oil and other foodstuffsand is also a minor constituent of plant oils. Flavour ingredient

同义名列表

15 个代谢物同义名

N-Pentyl methyl ketone; Methyl N-pentyl ketone; Methyl-n-pentyl ketone; Pentyl methyl ketone; Methyl-N-amyl ketone; Methyl N-amyl ketone; N-Amyl methyl ketone; Methyl pentyl ketone; Amyl methyl ketone; Methyl amyl ketone; 1-Methylhexanal; Butylacetone; Heptan-2-one; 2-Oxoheptane; 2-HEPTANONE



数据库引用编号

19 个数据库交叉引用编号

分类词条

相关代谢途径

Reactome(0)

BioCyc(0)

PlantCyc(0)

代谢反应

0 个相关的代谢反应过程信息。

Reactome(0)

BioCyc(0)

WikiPathways(0)

Plant Reactome(0)

INOH(0)

PlantCyc(0)

COVID-19 Disease Map(0)

PathBank(0)

PharmGKB(0)

30 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

  • Qiwei Wang, Jialing Xie, Lilei Wang, Yongwen Jiang, Yuliang Deng, Jiayi Zhu, Haibo Yuan, Yanqin Yang. Comprehensive investigation on the dynamic changes of volatile metabolites in fresh scent green tea during processing by GC-E-Nose, GC-MS, and GC × GC-TOFMS. Food research international (Ottawa, Ont.). 2024 Jul; 187(?):114330. doi: 10.1016/j.foodres.2024.114330. [PMID: 38763633]
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