6244-92-4 (月桂酰基辅酶A,Lauroyl coenzyme A)

CAS号:
6244-92-4
中文名称:
月桂酰基辅酶A
英文名称:
Lauroyl coenzyme A
分子式:
C33H58N7O17P3S
分子量:
949.83661031723

月桂酰基辅酶A(6244-92-4)名称与标识符

名称

中文别名:
肉豆蔻酰辅酶A;月桂酰辅酶A;十二烷酰基辅酶A;
英文别名:
Coenzyme A,S-dodecanoate;Lauroyl Coenzyme A, Free acid;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]ethy;Coenzyme A, lauroyl-;Dodecanoyl-coa;Lauroyl-coenzyme A;S-{(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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} dodecanethioate (non-preferred name); Lauryl-CoA; Lauryl coenzyme A; Lauroyl-CoA; Lauroyl coenzyme A; Dodecanoyl-coenzyme A; Dodecanoyl-CoA; Dodecanethioic acid, S-ester with coenzyme A;Coenzyme A, S-laurate (7CI,8CI);Coenzyme A, S-dodecanoate;{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(dodecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid;12:0, lauroyl-CoA;LMFA07050340;SCHEMBL187868;Dodecanoyl-coenzyme A;Coenzyme A, S-laurate;6244-92-4;AKOS040752444;MCC8366;C12:0-CoA;S-(2-(3-((R)-4-(((S)-(((R)-(((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) dodecanethioate;3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate);DB03264;DODECYL-COA;C01832;Q27098076;Coenzyme A, S-dodecanoate (9CI);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] dodecanethioate;CHEBI:15521;Lauroyl coenzyme A;Dodecanoyl-CoA; (Acyl-CoA); [M+H]+;;Lauryl coenzyme A;C33-H58-N7-O17-P3-S;Dodecanethioic acid, S-ester with coenzyme A;9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxododecyl)thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-beta-D-rib;DTXSID10211483;YMCXGHLSVALICC-GMHMEAMDSA-N;Lauryl-CoA;Lauroyl-CoA;NS00073114;S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} dodecanethioate (non-preferred name);

标识符

InChIKey:
YMCXGHLSVALICC-GMHMEAMDSA-N
Inchi:
1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1
SMILES:
S(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)C(CCCCCCCCCCC)=O

月桂酰基辅酶A(6244-92-4)物化性质

实验特性

  • PSA : 395.13

计算特性

  • 精确分子量 : 967.2932
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 30
  • 同位素质量 : 949.28227557g/mol
  • 重原子数量 : 61
  • 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) : -0.5
  • 拓扑分子极性表面积 : 389Ų

月桂酰基辅酶A(6244-92-4)推荐厂家 更多厂家(6)

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
上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
询单
上海瀚思化工有限公司 18939883912
021-34536277
顾经理 3003949364
询单
上海赛可锐生物科技有限公司 13003271654
021-58000709
赛可锐生物 3004122151
询单
四川维克奇生物科技有限公司 13348961525杨洋 2851167780
询单
上海吉至生化科技有限公司 18117592386
021-57481218
吉至试剂 3007522982
询单

月桂酰基辅酶A(6244-92-4)合成路线

合成路线:1 步
反应条件:
参考文献:
Effect of carbon chain length in acyl coenzyme A on the efficiency of enzymatic transformation of okadaic acid to 7-O-acyl okadaic acid
By Furumochi, Sachie et al, Bioorganic & Medicinal Chemistry Letters, 2016, 26(13), 2992-2996
合成路线:2 步
反应条件:
参考文献:
Biochemical and Structural Characterization of the trans-Enoyl-CoA Reductase from Treponema denticola
By Bond-Watts, Brooks B. et al, Biochemistry, 2012, 51(34), 6827-6837
合成路线:2 步
反应条件:
参考文献:
N-Acylation during Glidobactin Biosynthesis by the Tridomain Nonribosomal Peptide Synthetase Module GlbF
By Imker, Heidi J. et al, Chemistry & Biology (Cambridge, 2010, 17(10), 1077-1083
合成路线:3 步
反应条件:
参考文献:
Rv3389C from Mycobacterium tuberculosis, a member of the (R)-specific hydratase/dehydratase family
By Sacco, Emmanuelle et al, Biochimica et Biophysica Acta, 2007, 1774(2), 303-311
合成路线:1 步
反应条件:
参考文献:
Promiscuous Fatty Acyl CoA Ligases Produce Acyl-CoA and Acyl-SNAC Precursors for Polyketide Biosynthesis
By Arora, Pooja et al, Journal of the American Chemical Society, 2005, 127(26), 9388-9389

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