2-Isopropyl-5-methylphenol acetate (BioDeep_00000007675)

Secondary id: BioDeep_00000865698, BioDeep_00001868484

human metabolite PANOMIX_OTCML-2023

代谢物信息卡片

Phenol,5-methyl-2-(1-methylethyl)-, 1-acetate

化学式: C12H16O2 (192.1150236)
中文名称: 乙酸瑞香[草]酯
谱图信息: 最多检出来源 Chinese Herbal Medicine(otcml) 19.64%

分子结构信息

SMILES: c1cc(c(cc1C)OC(=O)C)C(C)C
InChI: InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3

描述信息

2-isopropyl-5-methylphenol acetate is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. 2-isopropyl-5-methylphenol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-isopropyl-5-methylphenol acetate can be found in common thyme and pot marjoram, which makes 2-isopropyl-5-methylphenol acetate a potential biomarker for the consumption of these food products.

同义名列表

7 个代谢物同义名

Phenol,5-methyl-2-(1-methylethyl)-, 1-acetate; 5-Methyl-2-(propan-2-yl)phenyl acetic acid; 5-methyl-2-(propan-2-yl)phenyl acetate; 2-Isopropyl-5-methylphenol acetic acid; 2-Isopropyl-5-methylphenol acetate; Thymol acetate; Thymyl acetate

数据库引用编号

14 个数据库交叉引用编号

ChEBI: CHEBI:9583
KEGG: C09909
PubChem: 68252
HMDB: HMDB0303499
Metlin: METLIN68001
ChEMBL: CHEMBL3343661
KNApSAcK: C00003065
foodb: FDB014796
chemspider: 61550
CAS: 528-79-0
PMhub: MS000021126
PubChem: 12095
3DMET: B03371
NIKKAJI: J6.677J

分类词条

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)

9 个相关的物种来源信息

9606 - Homo sapiens: -
313967 - Laggera decurrens: 10.1016/S0031-9422(00)80757-8
2006539 - Mosla cavaleriei: 10.1080/10412905.1995.9698478
516065 - Mosla chinensis: 10.1002/CJOC.201180379
1268181 - Origanum acutidens: 10.1080/10412905.1997.9700721
452416 - Origanum onites: 10.1016/0305-1978(93)90031-L
1194133 - Thymus longicaulis:
1692179 - Urolepis hecatantha: 10.1002/(SICI)1099-1026(199605)11:3<153::AID-FFJ558>3.0.CO;2-L
751877 - Zataria multiflora: 10.1002/1099-1026(200011/12)15:6<373::AID-FFJ923>3.0.CO;2-9

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

Iraj Rasooli, Seyed Akbar Mirmostafa. Bacterial susceptibility to and chemical composition of essential oils from Thymus kotschyanus and Thymus persicus. Journal of agricultural and food chemistry. 2003 Apr; 51(8):2200-5. doi: 10.1021/jf0261755. [PMID: 12670156]