{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(but-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid lithium

• ChemBase编号: 155551
• 分子式: C25H40LiN7O17P3S
• 平均质量: 842.549083
• 单一同位素质量: 842.1574283
• SMILES: [Li].C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)O
• Canonical SMILES: C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.[Li]
• InChI: InChI=1S/C25H40N7O17P3S.Li/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32;/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)
• InChIKey: VVVNZHYHSLNWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(but-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid lithium
• IUPAC传统名: Crotonyl-CoA lithium
• 别名: 2-Butenoyl CoA lithium salt; Crotonoyl Co A lithium salt; Crotonoyl coenzyme A lithium salt; 2-Butenoyl coenzyme A lithium salt

登记号

• CAS号: 102680-35-3
• MDL号: MFCD00167413
• PubChem SID: 24892840; 162249689
• PubChem CID: 16219146

理论计算性质

• Acid pKa: 0.8207477
• 质子受体: 17
• 质子供体: 9
• LogD (pH = 5.5): -9.151117
• LogD (pH = 7.4): -10.767425
• Log P: -4.548483
• 摩尔折射率: 182.5292 cm^3
• 极化性: 72.08168 Å^3
• 极化表面积: 363.63 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C25H40N7O17P3S

详细说明

Sigma Aldrich - C6146

Application
Crotonoyl coenzyme A (2-Butenoyl coenzyme A) may be used as a substrate of enzymes such as Plasmodium falciparum enoyl-ACP reductase and other enoyl-CoA reductases. Crotonoyl -CoA may be used as a substrate analogue for kinetic studies on β-hydroxyacyl-acyl carrier protein (ACP) dehydratase (FabZ).
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C6146.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C6146.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.