22138-45-0 (L-3-Hydroxybutyryl-CoA,Coenzyme A, S-[(3S)-3-hydroxybutanoate])

CAS号:
22138-45-0
中文名称:
L-3-Hydroxybutyryl-CoA
英文名称:
Coenzyme A, S-[(3S)-3-hydroxybutanoate]
分子式:
C25H42N7O18P3S
分子量:
853.62

L-3-Hydroxybutyryl-CoA(22138-45-0)名称与标识符

名称

英文别名:
L-β-hydroxybutyryl-CoA; L-3-Hydroxybutyryl-coenzyme A; L-3-Hydroxybutyryl-CoA; L-(+)-3-Hydroxybutyryl-CoA; (S)-3- Hydroxybutyryl-CoA; (S)-3-Hydroxybutanoyl-CoA; Coenzyme A, S-(L-3-hydroxybutyrate) (8CI);Coenzyme A, S-(3-hydroxybutanoate), (S)-;Coenzyme A, S-[(3S)-3-hydroxybutanoate];(S)-3-Hydroxybutyrylcoenzyme A;(S)-3-hydroxybutyroyl-CoA;SCHEMBL1673014;Q27089442;(S)-3-Hydroxybutyryl-CoA;L(+)-3-hydroxybutyroyl-CoA;(3S)-3-Hydroxyacyl-CoA;LMFA07050153;L-3-hydroxybutanoyl-CoA;L(+)-beta-hydroxybutyroyl-CoA;(S)-3-hydroxybutanoyl-CoA;c0030;CHEBI:15453;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};3HC;C01144;(3S)-3-hydroxybutanoyl-CoA;(3S)-3-Hydroxybutyryl-CoA;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] (3S)-3-hydroxybutanethioate;3-hydroxybutanoyl-coenzyme a;22138-45-0;DTXSID10863042;Coenzyme A, S-(L-3-hydroxybutyrate) (8CI);L-(+)-3-Hydroxybutyryl-CoA;L-3-Hydroxybutyryl-CoA;L-3-Hydroxybutyryl-coenzyme A;L-β-hydroxybutyryl-CoA;

标识符

InChIKey:
QHHKKMYHDBRONY-VKBDFPRVSA-N
Inchi:
1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
SMILES:
O[C@@H]1[C@@H]([C@H](O[C@@]1([H])N1C=NC2=C(N=CN=C12)N)COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C)OP(O)(O)=O

L-3-Hydroxybutyryl-CoA(22138-45-0)物化性质

计算特性

  • 精确分子量 : 853.15198968g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 22
  • 同位素质量 : 853.15198968g/mol
  • 重原子数量 : 54
  • 复杂度 : 1450
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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) : -5.9
  • 拓扑分子极性表面积 : 409Ų

L-3-Hydroxybutyryl-CoA(22138-45-0)推荐厂家 更多厂家(1)

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

L-3-Hydroxybutyryl-CoA(22138-45-0)合成路线

合成路线:4 步
反应条件:
参考文献:
Chemoenzymatic Synthesis of Acyl Coenzyme A Substrates Enables in Situ Labeling of Small Molecules and Proteins
By Agarwal, Vinayak et al, Organic Letters, 2015, 17(18), 4452-4455
合成路线:1 步
反应条件:
参考文献:
Stereospecific Formation of E- and Z-Disubstituted Double Bonds by Dehydratase Domains from Modules 1 and 2 of the Fostriecin Polyketide Synthase
By Shah, Dhara D. et al, Journal of the American Chemical Society, 2017, 139(40), 14322-14330
合成路线:2 步
反应条件:
参考文献:
Bacterial Acyl-CoA Mutase Specifically Catalyzes Coenzyme B12-dependent Isomerization of 2-Hydroxyisobutyryl-CoA and (S)-3-Hydroxybutyryl-CoA
By Yaneva, Nadya et al, Journal of Biological Chemistry, 2012, 287(19), 15502-15511