1264-45-5 (Methylmalonyl-CoA,Coenzyme A, S-(hydrogen 2-methylpropanedioate))

CAS号:
1264-45-5
中文名称:
Methylmalonyl-CoA
英文名称:
Coenzyme A, S-(hydrogen 2-methylpropanedioate)
分子式:
C25H40N7O19P3S
分子量:
867.606887817383

Methylmalonyl-CoA(1264-45-5)名称与标识符

名称

英文别名:
Coenzyme A, S-(hydrogenmethylpropanedioate);3-[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;methylmalonyl-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-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name);Coenzyme A, methylmalonyl-;Methylmalonyl coa; Methylthiomalonic acid S-ester with coenzyme A; Methylmalonyl-CoA; Methylmalonyl coenzyme A; Isosuccinyl coenzyme A; (2RS)-Methylmalonyl CoA; Coenzyme A, S-(hydrogen methylpropanedioate) (9CI);Coenzyme A, S-(hydrogen methylmalonate) (8CI);Coenzyme A, S-(hydrogen 2-methylpropanedioate);ta-D-ribofuranosyl]-;1264-45-5;Methylmalonyl coenzyme A;9H-purin-6-amine,9-[5-O-[[[[[(3R)-4-[[3-[[2-[(2-carboxy-1-oxopropyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphono-be;(3S,5R,9R,19E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8,20-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-19-en-21-oic acid 3,5-dioxide (non-preferred name);CHEBI:16625;C02557;3-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid;MZFOKIKEPGUZEN-FBMOWMAESA-N;SCHEMBL25429;METHYL-MALONYL-COA;Coenzyme A, S-(hydrogen methylmalonate);2-methyl-3-oxopropanoyl-CoAs;Methylthiomalonic acid S-ester with coenzyme A;methylmalonyl-CoA;3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate];2-Methylmalonyl-CoA;(2RS)-Methylmalonyl CoA;V0V;Coenzyme A, S-(hydrogen methylpropanedioate);Q417791;GTPL5223;Methylmalonyl coemzyme A;3-[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]-2-methyl-3-oxopropanoic acid;D0H8IT;Isosuccinyl coenzyme A;Coenzyme A, S-(hydrogen methylpropanedioate) (9CI);NS00015149;3-((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)-2-methyl-3-oxopropanoic acid;CH3-malonyl-Coenzyme A;(S)-2-Methyl-3-oxopropanoyl-CoA;D-methylmalonyl-Coenzyme A;(S)-methyl-malonyl-CoA;3-(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)-2-methyl-3-oxopropanoic acid;methyl-malonyl-coenzyme A;(2S)-3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methyl-3-oxopropanoic acid;L-methylmalonyl-Coenzyme A;(R)-methylmalonyl-Coenzyme A;3-((2-(3-((2R)-3-((((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-2-hydroxy-3-methylbutanamido)propanamido)ethyl)sulfanyl)-2-methyl-3-oxopropanoic acid;(S)-methyl-malonyl-Coenzyme A;3'-phosphoadenosine 5'-(3-(3-hydroxy-2,2-dimethyl-4-((3-((2-((2-methyl-3-oxopropanoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-4-oxobutyl) dihydrogen diphosphate);(2S)-3-((2-(3-(3-((((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-2-hydroxy-3-methylbutanamido)propanamido)ethyl)sulfanyl)-2-methyl-3-oxopropanoic acid;

标识符

InChIKey:
MZFOKIKEPGUZEN-FBMOWMAESA-N
Inchi:
1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1
SMILES:
S(C(C(C(=O)O)C)=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

Methylmalonyl-CoA(1264-45-5)物化性质

计算特性

  • 精确分子量 : 867.13125424g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 24
  • 可旋转化学键数量 : 22
  • 同位素质量 : 867.13125424g/mol
  • 重原子数量 : 55
  • 复杂度 : 1530
  • 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 : 1
  • 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) : -5.4
  • 拓扑分子极性表面积 : 426Ų

Methylmalonyl-CoA(1264-45-5)推荐厂家 更多厂家(5)

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
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上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
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上海瀚思化工有限公司 18939883912
021-34536277
顾经理 3003949364
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上海甄准生物科技有限公司 18217024652
021-68920155
张经理18217024652 3001084617
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上海阿拉丁生化科技股份有限公司 13167063860
13167063860
阿拉丁 3004013043
询单

Methylmalonyl-CoA(1264-45-5)合成路线

合成路线:1 步
反应条件:
参考文献:
6-Deoxyerythronolide B Analogue Production in Escherichia coli through Metabolic Pathway Engineering
By Kennedy, Jonathan et al, Biochemistry, 2003, 42(48), 14342-14348
合成路线:1 步
反应条件:
参考文献:
Evaluating nonpolar surface area and liquid chromatography/mass spectrometry response: an application for site occupancy measurements for enzyme intermediates in polyketide biosynthesis
By Randall, Shan M. et al, Rapid Communications in Mass Spectrometry, 2014, 28(23), 2511-2522
合成路线:2 步
反应条件:
参考文献:
Rapid preparation of (methyl)malonyl coenzyme A and enzymatic formation of unusual polyketides by type III polyketide synthase from Aquilaria sinensis
By Gao, Bo-Wen et al, Bioorganic & Medicinal Chemistry Letters, 2015, 25(6), 1279-1283
合成路线:1 步
反应条件:
参考文献:
Promiscuity of a modular polyketide synthase towards natural and non-natural extender units
By Koryakina, Irina et al, Organic & Biomolecular Chemistry, 2013, 11(27), 4449-4458
合成路线:1 步
反应条件:
参考文献:
Enzymatic Extender Unit Generation for In Vitro Polyketide Synthase Reactions: Structural and Functional Showcasing of Streptomyces coelicolor MatB
By Hughes, Amanda J. and Keatinge-Clay, Adrian, Chemistry & Biology (Cambridge, 2011, 18(2), 165-176
合成路线:2 步
反应条件:
参考文献:
A rapid method for the synthesis of methylmalonyl-coenzyme A and other CoA-esters
By Padmakumar, Rugmini et al, Analytical Biochemistry, 1993, 214(1), 318-20

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