Benzyl 4-hydroxybenzoate (BioDeep_00000009879)
Secondary id: BioDeep_00000858603
human metabolite blood metabolite Industrial Pollutants
代谢物信息卡片
化学式: C14H12O3 (228.0786)
中文名称: 4-羟基苯甲酸苯甲酯, 对羟基苯甲酸苄酯
谱图信息:
最多检出来源 Homo sapiens(blood) 89.19%
分子结构信息
SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O
InChI: InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2
描述信息
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9646; ORIGINAL_PRECURSOR_SCAN_NO 9641
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9607; ORIGINAL_PRECURSOR_SCAN_NO 9606
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9641; ORIGINAL_PRECURSOR_SCAN_NO 9638
DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; CONFIDENCE standard compound; INTERNAL_ID 780; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9646; ORIGINAL_PRECURSOR_SCAN_NO 9641
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4398; ORIGINAL_PRECURSOR_SCAN_NO 4397
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4338; ORIGINAL_PRECURSOR_SCAN_NO 4336
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4375; ORIGINAL_PRECURSOR_SCAN_NO 4373
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4383; ORIGINAL_PRECURSOR_SCAN_NO 4379
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9614; ORIGINAL_PRECURSOR_SCAN_NO 9611
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4381; ORIGINAL_PRECURSOR_SCAN_NO 4379
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9638; ORIGINAL_PRECURSOR_SCAN_NO 9635
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9642; ORIGINAL_PRECURSOR_SCAN_NO 9638
CONFIDENCE standard compound; INTERNAL_ID 780; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4357; ORIGINAL_PRECURSOR_SCAN_NO 4355
D010592 - Pharmaceutic Aids > D011310 - Preservatives, Pharmaceutical > D010226 - Parabens
Same as: D07518
同义名列表
数据库引用编号
26 个数据库交叉引用编号
- ChEBI: CHEBI:34571
- KEGG: C14393
- PubChem: 7180
- HMDB: HMDB0249063
- Metlin: METLIN70024
- DrugBank: DB14176
- ChEMBL: CHEMBL447861
- chemspider: 6912
- CAS: 94-18-8
- MoNA: LU078002
- MoNA: LU078054
- MoNA: LU078003
- MoNA: LU078006
- MoNA: LU078055
- MoNA: LU078004
- MoNA: LU078051
- MoNA: LU078052
- MoNA: LU078056
- MoNA: LU078005
- MoNA: LU078001
- MoNA: LU078053
- PMhub: MS000023699
- PubChem: 17395393
- NIKKAJI: J61.591I
- RefMet: Benzyl paraben
- KNApSAcK: 34571
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
- Begum Mumtaz, Anju Nair, Prabhakar Mishra. Toxicity of benzyl paraben on aquatic as well as terrestrial life.
Ecotoxicology (London, England).
2023 Dec; 32(10):1272-1284. doi:
10.1007/s10646-023-02717-9. [PMID: 38063998] - Hongxing Lin, Yongyi Jia, Fenglu Han, Chuyan Xia, Qun Zhao, Jiliang Zhang, Erchao Li. Toxic effects of waterborne benzylparaben on the growth, antioxidant capacity and lipid metabolism of Nile tilapia (Oreochromis niloticus).
Aquatic toxicology (Amsterdam, Netherlands).
2022 Jul; 248(?):106197. doi:
10.1016/j.aquatox.2022.106197. [PMID: 35623196] - Mark J Henderson, Kathleen A Trychta, Shyh-Ming Yang, Susanne Bäck, Adam Yasgar, Emily S Wires, Carina Danchik, Xiaokang Yan, Hideaki Yano, Lei Shi, Kuo-Jen Wu, Amy Q Wang, Dingyin Tao, Gergely Zahoránszky-Kőhalmi, Xin Hu, Xin Xu, David Maloney, Alexey V Zakharov, Ganesha Rai, Fumihiko Urano, Mikko Airavaara, Oksana Gavrilova, Ajit Jadhav, Yun Wang, Anton Simeonov, Brandon K Harvey. A target-agnostic screen identifies approved drugs to stabilize the endoplasmic reticulum-resident proteome.
Cell reports.
2021 04; 35(4):109040. doi:
10.1016/j.celrep.2021.109040. [PMID: 33910017] - Tobie D Lee, Olivia W Lee, Kyle R Brimacombe, Lu Chen, Rajarshi Guha, Sabrina Lusvarghi, Bethilehem G Tebase, Carleen Klumpp-Thomas, Robert W Robey, Suresh V Ambudkar, Min Shen, Michael M Gottesman, Matthew D Hall. A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
Molecular pharmacology.
2019 11; 96(5):629-640. doi:
10.1124/mol.119.115964. [PMID: 31515284] - Yingxin Yu, Wenbo Li, Shaoyou Lu, Suyang Wu, Feng Wang, Lap Ah Tse, Li Kang, Shengtao Ma. Urinary parabens in adults from South China: Implications for human exposure and health risks.
Ecotoxicology and environmental safety.
2019 Oct; 182(?):109419. doi:
10.1016/j.ecoenv.2019.109419. [PMID: 31301591] - Linda Schlittenbauer, Bettina Seiwert, Thorsten Reemtsma. Ultrasound-assisted hydrolysis of conjugated parabens in human urine and their determination by UPLC-MS/MS and UPLC-HRMS.
Analytical and bioanalytical chemistry.
2016 Feb; 408(6):1573-83. doi:
10.1007/s00216-015-9265-2. [PMID: 26753983] - Priscilla Rocío-Bautista, Carla Martínez-Benito, Verónica Pino, Jorge Pasán, Juan H Ayala, Catalina Ruiz-Pérez, Ana M Afonso. The metal-organic framework HKUST-1 as efficient sorbent in a vortex-assisted dispersive micro solid-phase extraction of parabens from environmental waters, cosmetic creams, and human urine.
Talanta.
2015 Jul; 139(?):13-20. doi:
10.1016/j.talanta.2015.02.032. [PMID: 25882402] - Huixiao Hong, William S Branham, Hui Wen Ng, Carrie L Moland, Stacey L Dial, Hong Fang, Roger Perkins, Daniel Sheehan, Weida Tong. Human sex hormone-binding globulin binding affinities of 125 structurally diverse chemicals and comparison with their binding to androgen receptor, estrogen receptor, and α-fetoprotein.
Toxicological sciences : an official journal of the Society of Toxicology.
2015 Feb; 143(2):333-48. doi:
10.1093/toxsci/kfu231. [PMID: 25349334] - Pan Hu, Xin Chen, Rick J Whitener, Eric T Boder, Jeremy O Jones, Aleksey Porollo, Jiangang Chen, Ling Zhao. Effects of parabens on adipocyte differentiation.
Toxicological sciences : an official journal of the Society of Toxicology.
2013 Jan; 131(1):56-70. doi:
10.1093/toxsci/kfs262. [PMID: 22956630] - Huixiao Hong, William S Branham, Stacey L Dial, Carrie L Moland, Hong Fang, Jie Shen, Roger Perkins, Daniel Sheehan, Weida Tong. Rat α-Fetoprotein binding affinities of a large set of structurally diverse chemicals elucidated the relationships between structures and binding affinities.
Chemical research in toxicology.
2012 Nov; 25(11):2553-66. doi:
10.1021/tx3003406. [PMID: 23013281] - Hanne Frederiksen, Niels Jørgensen, Anna-Maria Andersson. Parabens in urine, serum and seminal plasma from healthy Danish men determined by liquid chromatography-tandem mass spectrometry (LC-MS/MS).
Journal of exposure science & environmental epidemiology.
2011 May; 21(3):262-71. doi:
10.1038/jes.2010.6. [PMID: 20216574] - John D Meeker, Tiffany Yang, Xiaoyun Ye, Antonia M Calafat, Russ Hauser. Urinary concentrations of parabens and serum hormone levels, semen quality parameters, and sperm DNA damage.
Environmental health perspectives.
2011 Feb; 119(2):252-7. doi:
10.1289/ehp.1002238. [PMID: 20876036] - Antonia M Calafat, Xiaoyun Ye, Lee-Yang Wong, Amber M Bishop, Larry L Needham. Urinary concentrations of four parabens in the U.S. population: NHANES 2005-2006.
Environmental health perspectives.
2010 May; 118(5):679-85. doi:
10.1289/ehp.0901560. [PMID: 20056562] - Suzanne Abbas, Hélène Greige-Gerges, Nancy Karam, Marie-Hélène Piet, Patrick Netter, Jacques Magdalou. Metabolism of parabens (4-hydroxybenzoic acid esters) by hepatic esterases and UDP-glucuronosyltransferases in man.
Drug metabolism and pharmacokinetics.
2010; 25(6):568-77. doi:
10.2133/dmpk.dmpk-10-rg-013. [PMID: 20930423] - Laura L Dobbins, Sascha Usenko, Richard A Brain, Bryan W Brooks. Probabilistic ecological hazard assessment of parabens using Daphnia magna and Pimephales promelas.
Environmental toxicology and chemistry.
2009 Dec; 28(12):2744-53. doi:
10.1897/08-523.1. [PMID: 19653701] - Hiroshi Yamamoto, Mikako Watanabe, Yoshiko Hirata, Yuki Nakamura, Yudai Nakamura, Chise Kitani, Jun Sekizawa, Masaya Uchida, Hiroshi Nakamura, Yoshihiro Kagami, Masaaki Koshio, Narisato Hirai, Norihisa Tatarazako. Preliminary ecological risk assessment of butylparaben and benzylparaben -1. Removal efficiency in wastewater treatment, acute/chronic toxicity for aquatic organisms, and effects on medaka gene expression.
Environmental sciences : an international journal of environmental physiology and toxicology.
2007; 14 Suppl(?):73-87. doi:
. [PMID: 18382416] - Xiaoyun Ye, Amber M Bishop, John A Reidy, Larry L Needham, Antonia M Calafat. Parabens as urinary biomarkers of exposure in humans.
Environmental health perspectives.
2006 Dec; 114(12):1843-6. doi:
10.1289/ehp.9413. [PMID: 17185273]
