Simetryn (BioDeep_00000002364)

   

natural product Industrial Pollutants


代谢物信息卡片


Pesticide5_Simetryn_C8H15N5S_Ethanamine, N,N-[6-(methylthio)-1,3,5-triazine-2,4(1H,3H)-diylidene]bis-

化学式: C8H15N5S (213.1048)
中文名称: 甲醇中西草净溶液, 西草净, 西米特林
谱图信息: 最多检出来源 Mus musculus(plant) 5.89%

分子结构信息

SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
InChI: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

描述信息

CONFIDENCE standard compound; INTERNAL_ID 928; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7531; ORIGINAL_PRECURSOR_SCAN_NO 7528
CONFIDENCE standard compound; INTERNAL_ID 928; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7493; ORIGINAL_PRECURSOR_SCAN_NO 7491
CONFIDENCE standard compound; INTERNAL_ID 928; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7430; ORIGINAL_PRECURSOR_SCAN_NO 7428
CONFIDENCE standard compound; INTERNAL_ID 928; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7547; ORIGINAL_PRECURSOR_SCAN_NO 7544
CONFIDENCE standard compound; INTERNAL_ID 928; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7469; ORIGINAL_PRECURSOR_SCAN_NO 7467
CONFIDENCE standard compound; INTERNAL_ID 928; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7529; ORIGINAL_PRECURSOR_SCAN_NO 7525
CONFIDENCE standard compound; INTERNAL_ID 2605
CONFIDENCE standard compound; INTERNAL_ID 8404
CONFIDENCE standard compound; INTERNAL_ID 4021

同义名列表

6 个代谢物同义名

Simetryn; Pesticide5_Simetryn_C8H15N5S_Ethanamine, N,N-[6-(methylthio)-1,3,5-triazine-2,4(1H,3H)-diylidene]bis-; 2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine; SMT; Simetryn; Simetryn



数据库引用编号

30 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)

0 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

  • Congmin Liu, Xiaowen Dou, Lei Zhang, Qian Li, Jia'an Qin, Yaping Duan, Meihua Yang. Determination of triazine herbicides and their metabolites in multiple medicinal parts of traditional Chinese medicines using streamlined pretreatment and UFLC-ESI-MS/MS. Chemosphere. 2018 Jan; 190(?):103-113. doi: 10.1016/j.chemosphere.2017.09.085. [PMID: 28985533]
  • Lei Jiang, Yi Yang, Lin Xian Jia, Jing Ling Lin, Ying Liu, Bo Pan, Yong Lin. Biological responses of wheat (Triticum aestivum) plants to the herbicide simetryne in soils. Ecotoxicology and environmental safety. 2016 May; 127(?):87-94. doi: 10.1016/j.ecoenv.2016.01.012. [PMID: 26803524]
  • Marion Gfrerer, Dieter Martens, Bernd M Gawlik, Thomas Wenzl, Aiqian Zhang, Xie Quan, Cheng Sun, Jingwen Chen, Bernhard Platzer, Ernst Lankmayr, Antonius Kettrup. Triazines in the aquatic systems of the Eastern Chinese Rivers Liao-He and Yangtse. Chemosphere. 2002 Apr; 47(4):455-66. doi: 10.1016/s0045-6535(01)00320-4. [PMID: 11999621]