79955-48-9 (Carboxymethyl-CoA,Coenzyme A, S-(carboxymethyl)-)

CAS号:
79955-48-9
中文名称:
Carboxymethyl-CoA
英文名称:
Coenzyme A, S-(carboxymethyl)-
分子式:
C23H38N7O18P3S
分子量:
825.570207118988

Carboxymethyl-CoA(79955-48-9)名称与标识符

名称

英文别名:
Coenzyme A,S-(carboxymethyl)- (9CI);2-[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;carboxymethyl-coenzyme A; Carboxymethyl-CoA ;S-(Carboxymethyl)coenzyme A;Coenzyme A, S-(carboxymethyl)-;Carboxymethyl-coa;79955-48-9;Carboxymethyl-CoA; (Acyl-CoA); [M+H]+;;S-(carboxymethyl)-CoA;Q27458857;Coenzyme A, carboxymethyl-;CHEBI:136808;C23-H38-N7-O18-P3-S;DTXSID401000859;SCHEMBL1370748;9-{5-O-[{[(4-{[3-({2-[(Carboxymethyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;s-(carboxymethyl)-coenzyme A;CARBOXYMETHYL COENZYME *A;(3S,5S,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-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphaicosan-20-oic acid 3,5-dioxide (non-preferred name);

标识符

InChIKey:
OBUOSIHPWVNVJN-GRFIIANRSA-N
Inchi:
1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,25,31)(H,26,36)(H,32,33)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1
SMILES:
S(CC(=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

Carboxymethyl-CoA(79955-48-9)物化性质

实验特性

  • LogP : 0.48450
  • PSA : 445.57000
  • 折射率 : 1.727
  • 密度 : 1.94

计算特性

  • 精确分子量 : 825.121
  • 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 : 825.121
  • 重原子数量 : 52
  • 复杂度 : 1400
  • 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) : _5.8
  • 拓扑分子极性表面积 : 409Ų

Carboxymethyl-CoA(79955-48-9)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

Carboxymethyl-CoA(79955-48-9)相关文献

  • 1. 785. A partial synthesis of the vitamin B12 coenzyme and some of its analogues
    A. W. Johnson,L. Mervyn,N. Shaw,E. Lester Smith J. Chem. Soc. 1963 4146