MCPB (BioDeep_00000001805)
代谢物信息卡片
化学式: C11H13ClO3 (228.0553)
中文名称: 2甲4氯丁酸
谱图信息:
最多检出来源 Homo sapiens(plant) 13.16%
分子结构信息
SMILES: c1(c(cc(Cl)cc1)C)OCCCC(O)=O
InChI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
描述信息
D010575 - Pesticides > D006540 - Herbicides
D016573 - Agrochemicals
CONFIDENCE standard compound; EAWAG_UCHEM_ID 2710
CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5034; ORIGINAL_PRECURSOR_SCAN_NO 5030
CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4996; ORIGINAL_PRECURSOR_SCAN_NO 4991
CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5038; ORIGINAL_PRECURSOR_SCAN_NO 5036
CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5019; ORIGINAL_PRECURSOR_SCAN_NO 5018
CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5021; ORIGINAL_PRECURSOR_SCAN_NO 5016
CONFIDENCE standard compound; INTERNAL_ID 578; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5033; ORIGINAL_PRECURSOR_SCAN_NO 5031
同义名列表
数据库引用编号
29 个数据库交叉引用编号
- ChEBI: CHEBI:81806
- KEGG: C18529
- PubChem: 7207
- Metlin: METLIN72335
- ChEMBL: CHEMBL3187228
- CAS: 94-81-5
- MoNA: WA000178
- MoNA: WA000177
- MoNA: WA000176
- MoNA: WA000175
- MoNA: EA271064
- MoNA: EA271060
- MoNA: EA271059
- MoNA: EA271058
- MoNA: EA271056
- MoNA: EA271055
- MoNA: EA271054
- MoNA: EA271053
- MoNA: EA271052
- MoNA: EA271051
- MoNA: LU057856
- MoNA: LU057851
- MoNA: LU057852
- MoNA: LU057854
- MoNA: LU057853
- MoNA: LU057855
- PMhub: MS000001198
- PubChem: 124489203
- KNApSAcK: 81806
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
- David I McBride, Carol J Burns, G Peter Herbison, Noel F Humphry, Kenneth Bodner, James J Collins. Mortality in employees at a New Zealand agrochemical manufacturing site.
Occupational medicine (Oxford, England).
2009 Jun; 59(4):255-63. doi:
10.1093/occmed/kqp030. [PMID: 19297337] - N Rosales-Conrado, M E León-González, L V Pérez-Arribas, L M Polo-Díez. Multiresidue determination of chlorophenoxy acid herbicides in human urine samples by use of solid-phase extraction and capillary LC-UV detection.
Analytical and bioanalytical chemistry.
2008 Jan; 390(2):759-68. doi:
10.1007/s00216-007-1701-5. [PMID: 17987282] - O P Onishchuk, L A Sharypova, O N Kurchak, A Becker, B V Simarov. [Identification of Sinorhizobium meliloti genes influencing synthesis of surface polysaccharides and competitiveness].
Genetika.
2005 Dec; 41(12):1617-23. doi:
. [PMID: 16396447] - S Vickery, P F Dodds. Incorporation of xenobiotic carboxylic acids into lipids by cultured 3T3-L1 adipocytes.
Xenobiotica; the fate of foreign compounds in biological systems.
2004 Nov; 34(11-12):1025-42. doi:
10.1080/02772240400015248. [PMID: 15801546] - C W Smejkal, F A Seymour, S K Burton, H M Lappin-Scott. Characterisation of bacterial cultures enriched on the chlorophenoxyalkanoic acid herbicides 4-(2,4-dichlorophenoxy) butyric acid and 4-(4-chloro-2-methylphenoxy) butyric acid.
Journal of industrial microbiology & biotechnology.
2003 Sep; 30(9):561-7. doi:
10.1007/s10295-003-0086-5. [PMID: 14513383] - A Miki, H Tsuchihashi, M Yamashita. GC and GC-MS determination of fluoroacetic acid and phenoxy acid herbicides via triphasal extractive pentafluorobenzylation using a polymer-bound phase-transfer catalyst.
Journal of analytical toxicology.
1998 May; 22(3):237-45. doi:
10.1093/jat/22.3.237. [PMID: 9602942] - H Mertingk, R H Müller, W Babel. Etherolytic cleavage of 4-(2,4-dichlorophenoxy)butyric acid and 4-(4-chloro-2-methylphenoxy)butyric acid by species of Rhodococcus and Aureobacterium isolated from an alkaline environment.
Journal of basic microbiology.
1998; 38(4):257-267. doi:
. [PMID: 9867509] - T Kh Vergeĭchik, E N Vergeĭchik, V A Linnikova, E A Griaznova. [Use of the orthogonal function method for background suppression in forensic chemical determination of various herbicides in biological material].
Sudebno-meditsinskaia ekspertiza.
1984 Jul; 27(3):47-9. doi:
NULL. [PMID: 6485039]
