2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

• ChemBase编号: 6292
• 分子式: C14H18O4
• 平均质量: 250.29032
• 单一同位素质量: 250.12050906
• SMILES: C1(=O)C(=C(OC)C(=O)C(=C1CC=C(C)C)C)OC
• Canonical SMILES: COC1=C(OC)C(=O)C(=C(C1=O)CC=C(C)C)C
• InChI: InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
• InChIKey: SOECUQMRSRVZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
• IUPAC传统名: ubiquinone-1
• 别名: 2,3-Dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-1,4-benzoquinone; Ubiquinone-1; Ubiquinone-5; Coenzyme Q1; UBIQUINONE-1

登记号

• CAS号: 727-81-1
• MDL号: MFCD00274412
• PubChem SID: 162103412; 24892585
• PubChem CID: 4462

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2187
• LogD (pH = 7.4): 2.2187
• Log P: 2.2187
• 摩尔折射率: 72.3818 cm^3
• 极化性: 26.601252 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.2
• LOG S: -3.02
• 溶解度: 2.39e-01 g/l

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%

详细说明

DrugBank - DB08689

Drug information: experimental

Sigma Aldrich - C7956

Other Notes
Analog of coenzyme Q10 (not naturally occurring)
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C7956.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Application
Coenzyme Q1 (CoQ1) is a 1 isoprenyl group (not naturally occurring) member of a family of ubiquinones that share a quinine chemical group but differ in the number of isoprenyl chemical subunits in their tail. The CoQ compounds are lipid soluble components of cell membranes where they perform multiple functions such as electron and proton transport. The most well studied CoQ compound is CoQ10. CoQ1 is frequently used in comparison studies on the effect of isoprenyl chain length on CoQ functions or distribution and to identify quinone reductases.