p-Toluenesulfonic acid (BioDeep_00000003240)

 

Secondary id: BioDeep_00000406160

human metabolite PANOMIX_OTCML-2023 Volatile Flavor Compounds


代谢物信息卡片


4-Toluenesulfonic acid, silver (+1) salt

化学式: C7H8O3S (172.0194138)
中文名称: 对甲苯磺酸
谱图信息: 最多检出来源 Homo sapiens(blood) 1.54%

分子结构信息

SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
InChI: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

描述信息

p-Toluenesulfonic acid, also known as tosylate or para-toluene sulfonate, is a member of the class of compounds known as p-methylbenzenesulfonates. p-Methylbenzenesulfonates are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position. p-Toluenesulfonic acid is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). p-Toluenesulfonic acid (PTSA or pTsOH) or tosylic acid (TsOH) is an organic compound with the formula CH3C6H4SO3H. It is a white solid that is soluble in water, alcohols, and other polar organic solvents. The CH3C6H4SO2– group is known as the tosyl group and is often abbreviated as Ts or Tos. Most often, TsOH refers to the monohydrate, TsOH•H2O. It is a white solid that is soluble in water, alcohols, and other polar organic solvents (Wikipedia).
CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2502; ORIGINAL_PRECURSOR_SCAN_NO 2501
CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2509; ORIGINAL_PRECURSOR_SCAN_NO 2508
CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2534; ORIGINAL_PRECURSOR_SCAN_NO 2533
CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2493; ORIGINAL_PRECURSOR_SCAN_NO 2492
CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2571; ORIGINAL_PRECURSOR_SCAN_NO 2570
CONFIDENCE standard compound; INTERNAL_ID 337; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2508; ORIGINAL_PRECURSOR_SCAN_NO 2507

同义名列表

58 个代谢物同义名

4-Toluenesulfonic acid, silver (+1) salt; 4-Toluenesulfonic acid, copper (2+) salt; 4-Toluenesulfonic acid, magnesium salt; 4-Toluenesulfonic acid, potassium salt; 4-Toluenesulfonic acid, rubidium salt; 4-Toluenesulfonic acid ammonium salt; 4-Toluenesulfonic acid, lithium salt; 4-Toluenesulfonic acid, calcium salt; 4-Toluenesulfonic acid, sodium salt; 4-Toluenesulfonic acid monohydrate; 4-Toluenesulfonic acid, zinc salt; 4-Toluenesulfonic acid, ion (1+); 4-methylbenzene-1-sulfonic acid; p-Toluenesulfonate pyridinium; 4-Methylbenzenesulphonic acid; p-Methylbenzenesulphonic acid; p-Methylphenylsulphonic acid; p-Methylbenzenesulfonic acid; 4-methylbenzenesulfonic acid; p-Methylphenylsulfonic acid; PARA-toluene sulphonic acid; PARA-toluene sulfonic acid; Para-toluenesulfonic acid; p-Methylbenzenesulphonate; 4-Methylbenzenesulphonate; p-Methylphenylsulphonate; p-Toluene sulphonic acid; Toluene-4-sulphonic acid; 4-Methylbenzenesulfonate; p-Methylbenzenesulfonate; PARA-toluene sulphonate; p-Toluenesulphonic acid; Toluene-4-sulfonic acid; 4-Toluenesulphonic acid; p-Methylphenylsulfonate; PARA-toluene sulfonATE; Toluen-4-sulphonsaeure; 4-Toluenesulfonic acid; P-TOLUENESULFONIC ACID; p-Tolylsulphonic acid; Toluen-4-sulfonsaeure; p-Tolylsulfonic acid; Toluene-4-sulphonate; toluenesulfonic acid; 4-Toluenesulphonate; Toluene-4-sulfonate; p-Toluenesulphonate; 4-Toluene sulfonate; p-Toluene sulfonate; p-Toluenesulfonate; 4-Toluenesulfonate; p-Tolylsulphonate; p-Tolylsulfonate; Tosylic acid; Tosic acid; Tosylate; Tosate; Toluene-4-sulfonate



数据库引用编号

22 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)

1 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

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