99-94-5 (BioDeep_00000867549)
Main id: BioDeep_00000001734
PANOMIX_OTCML-2023
代谢物信息卡片
化学式: C8H8O2 (136.0524)
中文名称: 4-甲基苯甲酸, 对甲苯甲酸
谱图信息:
最多检出来源 () 0%
分子结构信息
SMILES: CC1=CC=C(C=C1)C(=O)O
InChI: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
描述信息
p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc.
p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc.
同义名列表
33 个代谢物同义名
InChI=1\C8H8O2\c1-6-2-4-7(5-3-6)8(9)10\h2-5H,1H3,(H,9,10; Benzoic acid, 4-methyl-; Toluenecarboxylic acid; Benzoic acid,4-methyl-; 4-Methylbenzoic acid; p-Methylbenzoic acid; EINECS 202-803-3; Para-toluic acid; p-Carboxytoluene; AB-131\40170882; p-Toluylic acid; NCIOpen2_001271; Crithminic acid; NCGC00091128-01; T36803_ALDRICH; p-Toluic acid; 4-Toluic acid; 89902_FLUKA; WLN: QVR D1; CHEBI:36635; BRN 0507600; AIDS-018013; AIDS018013; 67874-52-6; ST5213865; AI3-15627; NSC 2215; 99-94-5; NSC2215; C01454; 4MA; Toluate; 4-Methylbenzoic acid
数据库引用编号
13 个数据库交叉引用编号
- ChEBI: CHEBI:36635
- KEGG: C01454
- PubChem: 7470
- ChEMBL: CHEMBL21708
- CAS: 1219798-71-6
- CAS: 99-94-5
- ChEBI: CHEBI:28856
- PubChem: 4631
- PDB-CCD: 4MA
- 3DMET: B00292
- NIKKAJI: J5.162D
- medchemexpress: HY-76547
- KNApSAcK: 28856
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)
5 个相关的物种来源信息
- 1080010 - Aloe africana: 10.1021/JF071110T
- 72333 - Artemisia afra: 10.1016/S0031-9422(00)88402-2
- 3746 - Fragaria: 10.1021/JF60199A018
- 9606 - Homo sapiens: 10.1007/S11306-015-0840-5
- 33090 - 百部: -
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
- Tomonori Miura, Yusuke Kamiya, Shotaro Uehara, Norie Murayama, Makiko Shimizu, Hiroshi Suemizu, Hiroshi Yamazaki. Hepatotoxicological potential of P-toluic acid in humanised-liver mice investigated using simplified physiologically based pharmacokinetic models.
Xenobiotica; the fate of foreign compounds in biological systems.
2021 Jun; 51(6):636-642. doi:
10.1080/00498254.2021.1908643. [PMID: 33781181] - Palanisamy Sathyadevi, Paramasivam Krishnamoorthy, Rachel R Butorac, Alan H Cowley, Nattamai S P Bhuvanesh, Nallasamy Dharmaraj. Effect of substitution and planarity of the ligand on DNA/BSA interaction, free radical scavenging and cytotoxicity of diamagnetic Ni(II) complexes: a systematic investigation.
Dalton transactions (Cambridge, England : 2003).
2011 Oct; 40(38):9690-702. doi:
10.1039/c1dt10767d. [PMID: 21858314] - Dario Cattaneo, Sara Baldelli, Francesca Conti, Valeria Cozzi, Emilio Clementi. Determination of linezolid in human plasma by high-performance liquid chromatography with ultraviolet detection.
Therapeutic drug monitoring.
2010 Aug; 32(4):520-4. doi:
10.1097/ftd.0b013e3181d5eeee. [PMID: 20300050] - Peter Terry Mayer, Tian-Xiang Xiang, Riku Niemi, Bradley D Anderson. A hydrophobicity scale for the lipid bilayer barrier domain from peptide permeabilities: nonadditivities in residue contributions.
Biochemistry.
2003 Feb; 42(6):1624-36. doi:
10.1021/bi026701l. [PMID: 12578376] - Tian-xiang Xiang, Bradley D Anderson. A computer simulation of functional group contributions to free energy in water and a DPPC lipid bilayer.
Biophysical journal.
2002 Apr; 82(4):2052-66. doi:
10.1016/s0006-3495(02)75553-7. [PMID: 11916862] - Peter T Mayer, Bradley D Anderson. Transport across 1,9-decadiene precisely mimics the chemical selectivity of the barrier domain in egg lecithin bilayers.
Journal of pharmaceutical sciences.
2002 Mar; 91(3):640-6. doi:
10.1002/jps.10067. [PMID: 11920749] - M Sakurai, M Ohsako, M Nagano, C Nakamura, O Tsuzuki, M Ichikawa, Y Matsumoto. [Effect of human serum albumin on transport of drugs through human erythrocyte membranes].
Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan.
1996 Aug; 116(8):630-8. doi:
10.1248/yakushi1947.116.8_630. [PMID: 8831264] - T X Xiang, B D Anderson. Substituent contributions to the transport of substituted p-toluic acids across lipid bilayer membranes.
Journal of pharmaceutical sciences.
1994 Oct; 83(10):1511-8. doi:
10.1002/jps.2600831027. [PMID: 7884677] - E Duque, S Marqués, J L Ramos. Mineralization of p-methyl-14C-benzoate in soils by Pseudomonas putida (pWW0).
Microbial releases : viruses, bacteria, fungi.
1993 Dec; 2(3):175-7. doi:
". [PMID: 8111534] - M M Ames, C D Selassie, L C Woodson, J A Van Loon, C Hansch, R M Weinshilboum. Thiopurine methyltransferase: structure-activity relationships for benzoic acid inhibitors and thiophenol substrates.
Journal of medicinal chemistry.
1986 Mar; 29(3):354-8. doi:
10.1021/jm00153a009. [PMID: 3950915] - T M Lee, H Moltz. The maternal pheromone and deoxycholic acid in the survival of preweanling rats.
Physiology & behavior.
1984 Dec; 33(6):931-5. doi:
10.1016/0031-9384(84)90232-4. [PMID: 6537523] - R A Scherrer, S M Howard. Use of distribution coefficients in quantitative structure-activity relationships.
Journal of medicinal chemistry.
1977 Jan; 20(1):53-8. doi:
10.1021/jm00211a010. [PMID: 13215]
