4-(1,1,3,3-Tetramethylbutyl)-phenol (BioDeep_00000002410)

 

Secondary id: BioDeep_00001873574

human metabolite PANOMIX_OTCML-2023 Endogenous Industrial Pollutants


代谢物信息卡片


alpha-(p-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene)

化学式: C14H22O (206.1671)
中文名称: 4-叔辛基苯酚, 4-(1,1,3,3-四甲基丁基)苯酚
谱图信息: 最多检出来源 Homo sapiens(feces) 8.21%

分子结构信息

SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
InChI: InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

描述信息

4-(1,1,3,3-Tetramethylbutyl)-phenol is manufactured via a catalytic reaction of phenol with diisobutylene. It is a member of the class of compounds known as phenylpropanes. Phenylpropanes are organic compounds that contain a phenylpropane moiety. 4-(1,1,3,3-Tetramethylbutyl)-phenol can be found primarily in feces and urine. Within the cell, 4-(1,1,3,3-Tetramethylbutyl)-phenol is primarily located in the membrane (predicted from logP). It is a non-carcinogenic (not listed by IARC) potentially toxic compound. 4-(1,1,3,3-Tetramethylbutyl)-phenol is biodegradable, and in the surface layer of natural waters, 30\\\% of OP can be degraded within one day. 4-(1,1,3,3-Tetramethylbutyl)-phenol is acutely very toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment. It is not acutely toxic to human health, but it is slightly irritating to the skin and highly irritating to the eyes. It is not genotoxic, but it may cause depigmentation of the skin. 4-(1,1,3,3-Tetramethylbutyl)-phenol is used as a food additive (EAFUS: Everything Added to Food in the United States).
CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5475; ORIGINAL_PRECURSOR_SCAN_NO 5474
CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5507; ORIGINAL_PRECURSOR_SCAN_NO 5506
CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5472; ORIGINAL_PRECURSOR_SCAN_NO 5470
CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5015; ORIGINAL_PRECURSOR_SCAN_NO 5012
CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5452; ORIGINAL_PRECURSOR_SCAN_NO 5448
CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5519; ORIGINAL_PRECURSOR_SCAN_NO 5518
D013501 - Surface-Active Agents
It is used as a food additive .
4-tert-Octylphenol, a endocrine-disrupting chemical, is an estrogenic agent. 4-tert-Octylphenol induces apoptosis in neuronal progenitor cells in offspring mouse brain. 4-tert-Octylphenol reduces bromodeoxyuridine (BrdU), mitotic marker Ki67, and phospho-histone H3 (p-Histone-H3), resulting in a reduction of neuronal progenitor proliferation. 4-tert-Octylphenol disrupts brain development and behavior in mice[1].

同义名列表

23 个代谢物同义名

alpha-(p-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene); a-(p-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene); Α-(p-(1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene); 4-(1,1,3,3-Tetramethylbutyl)phenol (acd/name 4.0); 4-(2,4,4-trimethylpentan-2-yl)phenol; P-(1,1,3, 3-Tetramethylbutyl)phenol; 4-(1,1,3,3-Tetramethylbutyl)-phenol; p-(1,1,3,3-Tetramethylbutyl)-phenol; P-(1,1,3,3-Tetramethylbutyl)phenol; 4-(1,1,3,3-Tetramethylbutyl)phenol; Tert-octylphenol, flaked; 4-Tertiary-octylphenol; Para-tert-octylphenol; P-(Tert-octyl)-phenol; p-Tert-octylphenol; 4-tert-Octylphenol; P-Terc.oktylfenol; 4-t-Octylphenol; Octylphenol PT; P-Octylphenol; 4-tOP; 4-tert-Octylphenol; 4-tert-Octylphenol



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。

亚细胞结构定位 关联基因列表
Cytoplasm 9 AKT1, AR, CAT, ESR1, HPGDS, PGR, PRKAA2, S100A6, SREBF1
Peripheral membrane protein 3 CYP1B1, ESR1, LPL
Endoplasmic reticulum membrane 3 CYP19A1, CYP1B1, SREBF1
Nucleus 8 AKT1, AR, ESR1, PGR, PPARA, PRKAA2, S100A6, SREBF1
cytosol 11 AKT1, AR, CAT, ESR1, GPT, GSR, HPGDS, PGR, PRKAA2, S100A6, SREBF1
dendrite 1 PRKAA2
nucleoplasm 8 AKT1, AR, ESR1, HPGDS, PGR, PPARA, PRKAA2, SREBF1
Cell membrane 4 AKT1, ESR1, LPL, TNF
Cytoplasmic side 1 ESR1
lamellipodium 1 AKT1
Multi-pass membrane protein 2 CYP19A1, SREBF1
Golgi apparatus membrane 1 SREBF1
cell cortex 1 AKT1
cell surface 2 LPL, TNF
glutamatergic synapse 1 AKT1
Golgi apparatus 2 ESR1, PRKAA2
Golgi membrane 2 INS, SREBF1
neuronal cell body 2 PRKAA2, TNF
postsynapse 1 AKT1
plasma membrane 8 AKT1, AR, ESR1, IGHE, LPL, PGR, S100A6, TNF
Membrane 7 AKT1, AR, CAT, CYP19A1, CYP1B1, ESR1, PRKAA2
axon 1 PRKAA2
extracellular exosome 4 CAT, GPT, GSR, S100A6
endoplasmic reticulum 2 CYP19A1, SREBF1
extracellular space 6 CXCL8, IGHE, IL6, INS, LPL, TNF
perinuclear region of cytoplasm 1 S100A6
mitochondrion 3 CAT, CYP1B1, GSR
protein-containing complex 5 AKT1, AR, CAT, ESR1, SREBF1
intracellular membrane-bounded organelle 3 CAT, CYP1B1, HPGDS
Microsome membrane 2 CYP19A1, CYP1B1
Single-pass type I membrane protein 1 IGHE
Secreted 4 CXCL8, IL6, INS, LPL
extracellular region 8 CAT, CXCL8, IGHE, IL6, INS, LPL, S100A6, TNF
cytoplasmic side of plasma membrane 1 S100A6
mitochondrial outer membrane 1 PGR
mitochondrial matrix 2 CAT, GSR
Extracellular side 1 LPL
transcription regulator complex 1 ESR1
external side of plasma membrane 2 GSR, TNF
Secreted, extracellular space, extracellular matrix 1 LPL
chylomicron 1 LPL
very-low-density lipoprotein particle 1 LPL
microtubule cytoskeleton 1 AKT1
cell-cell junction 1 AKT1
recycling endosome 1 TNF
Single-pass type II membrane protein 1 TNF
vesicle 1 AKT1
Membrane raft 1 TNF
focal adhesion 1 CAT
spindle 1 AKT1
Peroxisome 1 CAT
Peroxisome matrix 1 CAT
peroxisomal matrix 1 CAT
peroxisomal membrane 1 CAT
Mitochondrion intermembrane space 1 AKT1
mitochondrial intermembrane space 1 AKT1
collagen-containing extracellular matrix 1 S100A6
nuclear speck 2 AR, PRKAA2
ruffle 1 S100A6
ciliary basal body 1 AKT1
chromatin 5 AR, ESR1, PGR, PPARA, SREBF1
IgE immunoglobulin complex 1 IGHE
phagocytic cup 1 TNF
[Isoform 2]: Cell membrane 1 IGHE
nuclear envelope 2 S100A6, SREBF1
endosome lumen 1 INS
Cytoplasmic vesicle membrane 1 SREBF1
cytoplasmic stress granule 1 PRKAA2
euchromatin 1 ESR1
ficolin-1-rich granule lumen 1 CAT
secretory granule lumen 2 CAT, INS
Golgi lumen 1 INS
endoplasmic reticulum lumen 2 IL6, INS
transport vesicle 1 INS
Endoplasmic reticulum-Golgi intermediate compartment membrane 1 INS
ER to Golgi transport vesicle membrane 1 SREBF1
[Isoform 1]: Nucleus 1 ESR1
nucleotide-activated protein kinase complex 1 PRKAA2
Cytoplasmic vesicle, COPII-coated vesicle membrane 1 SREBF1
[Isoform 3]: Cell membrane 1 IGHE
[Tumor necrosis factor, soluble form]: Secreted 1 TNF
[Isoform 1]: Secreted 1 IGHE
IgE B cell receptor complex 1 IGHE
immunoglobulin complex, circulating 1 IGHE
catalase complex 1 CAT
catalytic complex 1 LPL
interleukin-6 receptor complex 1 IL6
[Isoform 4]: Mitochondrion outer membrane 1 PGR
[Sterol regulatory element-binding protein 1]: Endoplasmic reticulum membrane 1 SREBF1
[Processed sterol regulatory element-binding protein 1]: Nucleus 1 SREBF1
[Isoform SREBP-1aDelta]: Nucleus 1 SREBF1
[Isoform SREBP-1cDelta]: Nucleus 1 SREBF1
[C-domain 2]: Secreted 1 TNF
[Tumor necrosis factor, membrane form]: Membrane 1 TNF
[C-domain 1]: Secreted 1 TNF


文献列表

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