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102029-73-2 分子结构
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sodium (2R,3S,4R,5R)-2-[({[({3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl hydrogen phosphate

ChemBase编号:132343
分子式:C23H37N7NaO17P3S
平均质量:831.552633
单一同位素质量:831.10771793
SMILES和InChIs

SMILES:
CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)OP(=O)(O)[O-])O.[Na+]
Canonical SMILES:
O=C(NCCSC(=O)C)CCNC(=O)C(C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)[O-])O)n1cnc2c1ncnc2N)O)O)(C)C)O.[Na+]
InChI:
InChI=1S/C23H38N7O17P3S.Na/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30;/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38);/q;+1/p-1/t13-,16-,17-,18?,22-;/m1./s1
InChIKey:
HNLIOWFIXSPFEC-WLYMNMRISA-M

引用这个纪录

CBID:132343 http://www.chembase.cn/molecule-132343.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
sodium (2R,3S,4R,5R)-2-[({[({3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl hydrogen phosphate
IUPAC传统名
sodium (2R,3S,4R,5R)-2-{[({3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl hydrogen phosphate
别名
Acetyl coenzyme A 钠盐
Acetyl CoA
Acetyl-S- CoA
Acetyl coenzyme A sodium salt
CAS号
102029-73-2
MDL号
MFCD00078858
PubChem SID
24890621
162226620
PubChem CID
71308544

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Sigma Aldrich
A2056 external link 加入购物车 请登录
数据来源 数据ID
PubChem 71308544 external link

理论计算性质

理论计算性质

JChem
Acid pKa 0.8207477  质子受体 17 
质子供体 LogD (pH = 5.5) -10.527379 
LogD (pH = 7.4) -12.143686  Log P -5.9247446 
摩尔折射率 171.0863 cm3 极化性 68.61595 Å3
极化表面积 366.46 Å2 可自由旋转的化学键 20 
里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
H2O: soluble100 mg/mL expand 查看数据来源
外观
powder expand 查看数据来源
德国WGK号
3 expand 查看数据来源
个人保护装置
Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
保存温度
-20°C expand 查看数据来源
相关基因信息
human ... CHAT(1103), HAT1(8520), KAT2A(2648), KAT2B(8850), KAT5(10524)mouse ... HAT1(107435), KAT2A(14534), KAT2B(18519), KAT5(81601)rat ... HAT1(296501), KAT2A(303539), KAT2B(301164), KAT5(192218) expand 查看数据来源
纯度
≥93% (HPLC) expand 查看数据来源
产品质量级别
PREMIUM expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  A2056 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
An essential cofactor in enzymatic acetyl transfer reactions.
Acetyl-CoA is an essential cofactor and carrier of acyl groups in enzymatic acetyl transfer reactions. It is formed either by the oxidative decarboxylation of pyruvate in mitochondria, by the oxidation of long-chain fatty acids, or by the oxidative degradation of certain amino acids. Acetyl-CoA is the starting compound for the citric acid cycle (Kreb′s cycle). It is also a key precursor in lipid biosynthesis, and the source of all fatty acid carbons. Acetyl-CoA positively regulates the activity pyruvate carboxylase. It is a precursor of the neurotransmitter acetylcholine. Histone acetylases (HAT) use Acetyl-CoA as the donor for the acetyl group use in the post-translational acetylation reactions of histone and non-histone proteins.
Other Notes
For more more technical information and a complete list of Coenzyme A deriviatives visit the Acyl Transfer Reagents Resource.
Preparation Note
Prepared enzymatically
Biochem/physiol Actions
Acetyl-CoA is an essential cofactor and carrier of acyl groups in enzymatic acetyl transfer reactions. It is formed either by the oxidative decarboxylation of pyruvate in mitochondria, by the oxidation of long-chain fatty acids, or by the oxidative degradation of certain amino acids. Acetyl-CoA is the starting compound for the citric acid cycle (Kreb′s cycle). It is also a key precursor in lipid biosynthesis, and the source of all fatty acid carbons. Acetyl-CoA positively regulates the activity pyruvate carboxylase. It is a precursor of the neurotransmitter acetylcholine. Histone acetylases (HAT) use Acetyl-CoA as the donor for the acetyl group use in the post-translational acetylation reactions of histone and non-histone proteins.

参考文献

参考文献

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专利

专利

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互联网资源

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