52301-52-7 ((3-Hydroxybenzoyl)-CoA,Coenzyme A, S-(3-hydroxybenzoate))

CAS号:
52301-52-7
中文名称:
(3-Hydroxybenzoyl)-CoA
英文名称:
Coenzyme A, S-(3-hydroxybenzoate)
分子式:
C28H40N7O18P3S
分子量:
887.639588356018

(3-Hydroxybenzoyl)-CoA(52301-52-7)名称与标识符

名称

英文别名:
3-Hydroxybenzoyl Coenzyme A;S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxybenzenecarbothioate; (m-Hydroxybenzoyl)-coenzyme A;(3-Hydroxybenzoyl)-CoA;Coenzyme A, S-(3-hydroxybenzoate);3-hydroxybenzoyl-coenzyme A;SCHEMBL12614631;CHEBI:15484;Q27089468;52301-52-7;3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate];m-hydroxybenzoyl-coenzyme A;3-Hydroxybenzoyl-CoA;3-Hydroxybenzoyl CoA;MFCD28963727;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxybenzenecarbothioate;m-hydroxybenzoyl-CoA;C05195;(m-Hydroxybenzoyl)-coenzyme A;coenzyme A, 3-hydroxybenzoyl-;3'-phosphoadenosine 5'-(3-(3-hydroxy-4-((3-((2-((3-hydroxybenzoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate);

标识符

InChIKey:
JTBCMZVWWNFUFR-BFZOQQRFSA-N
Inchi:
1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m0/s1
SMILES:
S(C(C1C=CC=C(C=1)O)=O)CCNC(CCNC([C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H]([C@@H]([C@@H](N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O

(3-Hydroxybenzoyl)-CoA(52301-52-7)物化性质

计算特性

  • 精确分子量 : 887.13633962g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 21
  • 同位素质量 : 887.13633962g/mol
  • 重原子数量 : 57
  • 复杂度 : 1550
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -4.3
  • 拓扑分子极性表面积 : 409

(3-Hydroxybenzoyl)-CoA(52301-52-7)推荐厂家 更多厂家(4)

公司名称手机号/电话联系人QQ微信询单
上海楷森生物科技有限公司 17558870519
175-58870519
赵经理 3003926540
询单
上海甄准生物科技有限公司 13918293035
021-68920155
陈经理13918293035 3001005926
询单
上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
询单
南京北鱼生物科技有限公司 19852887912孙扬 2245068322
询单

(3-Hydroxybenzoyl)-CoA(52301-52-7)合成路线

合成路线:2 步
反应条件:
参考文献:
Preferential Hydrolysis of Aberrant Intermediates by the Type II Thioesterase in Escherichia coli Nonribosomal Enterobactin Synthesis: Substrate Specificities and Mutagenic Studies on the Active-Site Residues
By Guo, Zu-Feng et al, Biochemistry, 2009, 48(8), 1712-1722
合成路线:2 步
反应条件:
参考文献:
Anaerobic degradation of catechol by Desulfobacterium sp. strain Cat2 proceeds via carboxylation to protocatechuate
By Gorny, Norbert and Schink, Bernhard, Applied and Environmental Microbiology, 1994, 60(9), 3396-400

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