18907-20-5 (Pimelyl-CoA,Coenzyme A, S-(hydrogen heptanedioate))

CAS号:
18907-20-5
中文名称:
Pimelyl-CoA
英文名称:
Coenzyme A, S-(hydrogen heptanedioate)
分子式:
C28H46N7O19P3S
分子量:
909.686628818512

Pimelyl-CoA(18907-20-5)名称与标识符

名称

英文别名:
7-[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]ethy;Coenzyme A, S-(hydrogenheptanedioate);pimeloyl-coenzyme A;(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphapentacosan-25-oic acid 3,5-dioxide (non-preferred name);Coenzyme A, pimeloyl-;Pimeloyl-coa; Pimelyl-CoA; Pimelyl coenzyme A; Pimeloyl-CoA; Coenzyme A, S-pimelate (7CI);Coenzyme A, S-(hydrogen pimelate) (8CI);Coenzyme A, S-(hydrogen heptanedioate);C28-H46-N7-O19-P3-S;3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};CS-0375428;18907-20-5;Q27089486;SCHEMBL851130;C28H46N7O19P3S;LMFA07050363;HY-142080;7-[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]ethylsulfanyl]-7-oxoheptanoic acid;9-{5-O-[{[(4-{[3-({2-[(6-Carboxyhexanoyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;Pimelyl-CoA;C01063;CHEBI:15504;LYCRXMTYUZDUGA-UYRKPTJQSA-N;DTXSID60940418;6-carboxyhexanoyl-CoA;Coenzyme A, S-pimelate (7CI);Pimelyl coenzyme A;7-((2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl)thio)-7-oxoheptanoic acid;pimelyl-CoA(5-);pimeloyl-coenzyme A(5-);pimeloyl-CoA pentaanion;heptanedioyl-CoA;S-(7-hydroxy-7-oxoheptanoyl)-CoA(5-);

标识符

InChIKey:
LYCRXMTYUZDUGA-UYRKPTJQSA-N
Inchi:
1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1
SMILES:
S(C(CCCCCC(=O)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

Pimelyl-CoA(18907-20-5)物化性质

实验特性

  • LogP : 1.96160
  • PSA : 462.64000
  • 折射率 : 1.695
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.81

计算特性

  • 精确分子量 : 909.178
  • 氢键供体数量 : 10
  • 氢键受体数量 : 24
  • 可旋转化学键数量 : 26
  • 同位素质量 : 909.178
  • 重原子数量 : 58
  • 复杂度 : 1560
  • 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) : -5
  • 拓扑分子极性表面积 : 426Ų

Pimelyl-CoA(18907-20-5)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

Pimelyl-CoA(18907-20-5)合成路线

合成路线:1 步
反应条件:
参考文献:
Identification of an α-Oxoamine Synthase and a One-Pot Two-Step Enzymatic Synthesis of α-Amino Ketones
By Zhou, Ting et al, Organic Letters, 2021, 23(1), 37-41
合成路线:1 步
反应条件:
参考文献:
9-Mercaptodethiobiotin Is Generated as a Ligand to the [2Fe-2S]+ Cluster during the Reaction Catalyzed by Biotin Synthase from Escherichia coli
By Fugate, Corey J. et al, Journal of the American Chemical Society, 2012, 134(22), 9042-9045

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