Heptyl 4-hydroxybenzoate (BioDeep_00000010104)

 

Secondary id: BioDeep_00001873878

human metabolite


代谢物信息卡片


Benzoic acid, 4-hydroxy-, N-heptyl ester

化学式: C14H20O3 (236.14123700000002)
中文名称: 4-羟基苯甲酸庚酯
谱图信息: 最多检出来源 Viridiplantae(plant) 97.78%

分子结构信息

SMILES: CCCCCCCOC(=O)C1=CC=C(C=C1)O
InChI: InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3

描述信息

Heptyl 4-hydroxybenzoate, also known as heptylparaben or nipaheptyl, belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Heptyl 4-hydroxybenzoate is used as a food additive ("EAFUS: Everything Added to Food in the United States. "). Heptyl 4-hydroxybenzoate is a potentially toxic compound. No indication of carcinogenicity to humans (not listed by IARC). These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid. It is used as a food additive .
CONFIDENCE standard compound; INTERNAL_ID 575; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5546; ORIGINAL_PRECURSOR_SCAN_NO 5541
CONFIDENCE standard compound; INTERNAL_ID 575; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5537; ORIGINAL_PRECURSOR_SCAN_NO 5532
CONFIDENCE standard compound; INTERNAL_ID 575; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5548; ORIGINAL_PRECURSOR_SCAN_NO 5545
CONFIDENCE standard compound; INTERNAL_ID 575; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5514; ORIGINAL_PRECURSOR_SCAN_NO 5512
CONFIDENCE standard compound; INTERNAL_ID 575; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5543; ORIGINAL_PRECURSOR_SCAN_NO 5539
CONFIDENCE standard compound; INTERNAL_ID 575; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5543; ORIGINAL_PRECURSOR_SCAN_NO 5540
D010592 - Pharmaceutic Aids > D011310 - Preservatives, Pharmaceutical > D010226 - Parabens
It is used as a food additive .

同义名列表

15 个代谢物同义名

Benzoic acid, 4-hydroxy-, N-heptyl ester; Benzoic acid, P-hydroxy-, heptyl ester; Benzoic acid, 4-hydroxy-, heptyl ester; P-Hydroxybenzoic acid heptyl ester; Heptyl 4-hydroxybenzoic acid; Heptyl p-hydroxybenzoic acid; N-Heptyl 4-hydroxybenzoate; N-Heptyl P-hydroxybenzoate; Heptyl P-hydroxy benzoate; Heptyl 4-hydroxybenzoate; Heptyl P-hydroxybenzoate; Heptyl paraben; Heptylparaben; staypro WS 7; Nipaheptyl



数据库引用编号

19 个数据库交叉引用编号

分类词条

相关代谢途径

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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。

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文献列表

  • A G Robinson, E A Zimmerman. Cerebrospinal fluid and ependymal neurophysin. The Journal of clinical investigation. 1973 May; 52(5):1260-7. doi: 10.1172/jci107293. [PMID: 4633677]