tetralithium(1+) ion [(2R,3S,4R,5R)-5-(6-butanamido-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl {[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl phosphonato]oxy}phosphonate

• ChemBase编号: 133388
• 分子式: C25H38Li4N7O17P3S
• 平均质量: 861.356203
• 单一同位素质量: 861.18979188
• SMILES: [Li+].[Li+].[Li+].[Li+].CCCC(=O)Nc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OCC(C)(C)C(C(=O)NCCC(=O)NCCS)O)OP(=O)([O-])[O-])O
• Canonical SMILES: CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(=O)(OP(=O)(OCC(C(C(=O)NCCC(=O)NCCS)O)(C)C)[O-])[O-].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C25H42N7O17P3S.4Li/c1-4-5-16(34)31-21-17-22(29-12-28-21)32(13-30-17)24-18(35)19(48-50(38,39)40)14(47-24)10-45-51(41,42)49-52(43,44)46-11-25(2,3)20(36)23(37)27-7-6-15(33)26-8-9-53;;;;/h12-14,18-20,24,35-36,53H,4-11H2,1-3H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,38,39,40)(H,28,29,31,34);;;;/q;4*+1/p-4/t14-,18-,19-,20?,24-;;;;/m1..../s1
• InChIKey: FKMUWGIOOMBTED-VLFKLNKMSA-J

名称和登记号

名称

• IUPAC标准名: tetralithium(1+) ion [(2R,3S,4R,5R)-5-(6-butanamido-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl {[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl phosphonato]oxy}phosphonate
• IUPAC传统名: tetralithium(1+) ion [(2R,3S,4R,5R)-5-(6-butanamidopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl phosphonato]oxyphosphonate
• 别名: Butyryl-CoA lithium salt hydrate; Butyryl coenzyme A lithium salt hydrate

登记号

• MDL号: MFCD00038616
• PubChem SID: 162227665
• PubChem CID: 56846294

理论计算性质

• Acid pKa: 0.8202819
• 质子受体: 16
• 质子供体: 6
• LogD (pH = 5.5): -9.067881
• LogD (pH = 7.4): -10.772148
• Log P: -4.497669
• 摩尔折射率: 177.6439 cm^3
• 极化性: 71.8218 Å^3
• 极化表面积: 360.96 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

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90%

详细说明

Sigma Aldrich - B1508

Biochem/physiol Actions
Butyryl CoA is a substrate for Butyryl CoA Dehydrogenase. Butyryl CoA is involved in both lipid and butanoate metabolism.
Application
Butyryl CoA is a substrate for Butyryl CoA Dehydrogenase. Butyryl CoA is involved in both lipid and butanoate metabolism. Butyryl-CoA may be used as a substrate of various lipases and as an alternate substrate for 4-hydroxybutyrate CoA-transferase. Butyryl CoA may be used to study the newly discovered process of post-translational histone modification by butyrylation.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. B1508.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.