2,6,6-Trimethyl-2-cyclohexene-1,4-dione (BioDeep_00000017409)

 

Secondary id: BioDeep_00000623363

human metabolite PANOMIX_OTCML-2023 Endogenous Volatile Flavor Compounds


代谢物信息卡片


2,6,6-Trimethyl-2-cyclohexene-1,4-dione, analytical standard

化学式: C9H12O2 (152.0837252)
中文名称: 2,6,6-三甲基-2-环己烯-1,4-二酮, 茶香酮
谱图信息: 最多检出来源 Chinese Herbal Medicine(otcml) 35.9%

分子结构信息

SMILES: C1(=O)C=C(C(=O)C(C1)(C)C)C
InChI: InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3

描述信息

2,6,6-trimethyl-2-cyclohexene-1,4-dione, also known as ketoisophorone, is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 2,6,6-trimethyl-2-cyclohexene-1,4-dione is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,6,6-trimethyl-2-cyclohexene-1,4-dione is a sweet, leaf, and musty tasting compound found in herbs and spices and tea, which makes 2,6,6-trimethyl-2-cyclohexene-1,4-dione a potential biomarker for the consumption of these food products. 2,6,6-trimethyl-2-cyclohexene-1,4-dione exists in all eukaryotes, ranging from yeast to humans.
2,6,6-Trimethyl-2-cyclohexene-1,4-dione is a member of cyclohexenones.
2,6,6-Trimethyl-2-cyclohexene-1,4-dione is a natural product found in Nicotiana bonariensis, Amauris echeria, and other organisms with data available.
2,6,6-Trimethyl-2-cyclohexene-1,4-dione is found in herbs and spices. 2,6,6-Trimethyl-2-cyclohexene-1,4-dione is present in saffron (Crocus sativus) and tea; flavouring ingredient.

同义名列表

38 个代谢物同义名

2,6,6-Trimethyl-2-cyclohexene-1,4-dione, analytical standard; 2,2,6-Trimethylcyclohex-2-en-1,4-dione (4-oxo-isophorone); 2,2,6-Trimethyl-2-cyclohexene-1,4-dione (cetoisophorone); 2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone); InChI=1/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H; 2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1,4-DIONE [FHFI]; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione, 98\\%; 2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-; 2,6,6-trimethyl-cyclohex-2-ene-1,4-dione; 2-cyclohexene-1,4-dione, 2,6,6-trimethyl; 3,5,5-trimethylcyclohex-2-ene-1,4-dione; 3,5,5-trimethyl-cyclohex-2-en-1,4-dione; 2,6,6-Trimethylcyclohex-2-ene-1,4-dione; 2,2,6-Trimethyl-cyclohex-5-en-1,4-dione; 3,5,5-Trimethyl-2-cyclohexene-1,4-dione; 2-Cyclohexen-1,4-dione, 2,6,6-trimethyl; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione; 2,6,6-Trimethyl-2-cyclohexen-1,4-dione; 2,6,6-trimethylcyclohex-2-en-1,4-dione; 3,5,5-Trimethylcyclohex-2-en-1,4-dione; 2,6,6-trimethylcyclohex-2-ene-1,4-dion; 2,2,6-trimethylcyclohex-2-en-1,4-dione; 4-Oxoisophorone, >=98\\%, FG; 4-Oxo-.alpha.-isophorone; 4-Oxo-alpha-isophorone; 4-Ketoisophorone; 6-Oxoisophorone; keto-Isophorone; 4-Oxoisophorone; UNII-72WY3KLB5R; Ketoisophorone; Oxoisophorone; Tox21_201193; Oxopholone; 72WY3KLB5R; Oxophorone; FEMA 3421; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione



数据库引用编号

13 个数据库交叉引用编号

分类词条

相关代谢途径

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代谢反应

0 个相关的代谢反应过程信息。

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BioCyc(0)

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Plant Reactome(0)

INOH(0)

PlantCyc(0)

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PharmGKB(0)

6 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

  • Mohamed A Farag, Nesrine Hegazi, Eric Dokhalahy, Amira R Khattab. Chemometrics based GC-MS aroma profiling for revealing freshness, origin and roasting indices in saffron spice and its adulteration. Food chemistry. 2020 Nov; 331(?):127358. doi: 10.1016/j.foodchem.2020.127358. [PMID: 32593795]
  • Christy E Manyi-Loh, Roland N Ndip, Anna M Clarke. Volatile compounds in honey: a review on their involvement in aroma, botanical origin determination and potential biomedical activities. International journal of molecular sciences. 2011; 12(12):9514-32. doi: 10.3390/ijms12129514. [PMID: 22272147]
  • Igor Jerković, Zvonimir Marijanović. Volatile composition screening of Salix spp. nectar honey: benzenecarboxylic acids, norisoprenoids, terpenes, and others. Chemistry & biodiversity. 2010 Sep; 7(9):2309-25. doi: 10.1002/cbdv.201000021. [PMID: 20860033]
  • Matthias Lechtenberg, Dirk Schepmann, Michael Niehues, Nils Hellenbrand, Bernhard Wünsch, Andreas Hensel. Quality and functionality of saffron: quality control, species assortment and affinity of extract and isolated saffron compounds to NMDA and sigma1 (sigma-1) receptors. Planta medica. 2008 Jun; 74(7):764-72. doi: 10.1055/s-2008-1074535. [PMID: 18496783]
  • Igor Jerković, Josip Mastelić, Zvonimir Marijanović. A variety of volatile compounds as markers in unifloral honey from dalmatian sage (Salvia officinalis L.). Chemistry & biodiversity. 2006 Dec; 3(12):1307-16. doi: 10.1002/cbdv.200690134. [PMID: 17193245]
  • L Del Toro-Sánchez, S Sánchez, M A Ortiz, S Villanueva, E Lugo-Cervantes. Generation of aroma compounds from Ditaxis heterantha by Saccharomyces cerevisiae. Applied microbiology and biotechnology. 2006 Aug; 72(1):155-162. doi: 10.1007/s00253-005-0244-y. [PMID: 16547703]
  • M Ricking, J Schwarzbauer, S Franke. Molecular markers of anthropogenic activity in sediments of the Havel and Spree Rivers (Germany). Water research. 2003 Jun; 37(11):2607-17. doi: 10.1016/s0043-1354(03)00078-2. [PMID: 12753838]