119785-99-8 (对香豆酰辅酶A,(E)-p-Coumaroyl-CoA)

CAS号:
119785-99-8
中文名称:
对香豆酰辅酶A
英文名称:
(E)-p-Coumaroyl-CoA
分子式:
C30H42N7O18P3S
分子量:
913.676868915558

对香豆酰辅酶A(119785-99-8)名称与标识符

名称

中文别名:
对香豆酰辅酶A;
英文别名:
Coenzyme A,S-[(2E)-3-(4-hydroxyphenyl)-2-propenoate];[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-p;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;4-coumaroyl-coenzyme A;p-coumaroyl-CoA;S-{(9R)-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-d;S-{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} (2E)-3-(4-hydroxyphenyl)prop-2-enethioate (non-preferred name);trans-4-coumaroyl-CoA;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid;p-Coumaryl-Coenzyme A; (E)-p-Coumaroyl-CoA ;Coenzyme A, S-[3-(4-hydroxyphenyl)-2-propenoate], (E)-;Coenzyme A, S-[(2E)-3-(4-hydroxyphenyl)-2-propenoate];C00223;CHEBI:85531;DTXSID001028841;SCHEMBL320157;CHEMBL250086;coumaroyl-CoA;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};CHEBI:15499;(E)-4-coumaroyl-coenzyme A;LMFA07050265;4-Hydroxycinnamoyl-CoA;119785-99-8;UNII-S9S49N6ER4;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};Coenzyme A, S-(3-(4-hydroxyphenyl)-2-propenoate), (E)-;S9S49N6ER4;SCHEMBL23924211;(E)-S-(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) 3-(4-hydroxyphenyl)prop-2-enethioate;C30H42N7O18P3S;4-Coumaroyl CoA;(E)-4-coumaroyl-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] (E)-3-(4-hydroxyphenyl)prop-2-enethioate;Coenzyme A, 4-coumaroyl-;C30-H42-N7-O18-P3-S;(E)-p-Coumaroyl-CoA;4-coumaroyl-CoA;Q2998866;trans-4-coumaroyl-coenzyme A;S-{(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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-3-(4-hydroxyphenyl)prop-2-enethioate (non-preferred name);

标识符

InChIKey:
DMZOKBALNZWDKI-MATMFAIHSA-N
Inchi:
1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1
SMILES:
S(C(/C=C/C1C=CC(=CC=1)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

对香豆酰辅酶A(119785-99-8)物化性质

实验特性

  • LogP : 2.34550
  • PSA : 445.57000
  • 折射率 : 1.711
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.8

计算特性

  • 精确分子量 : 913.151988
  • 氢键供体数量 : 10
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 22
  • 同位素质量 : 913.151988
  • 重原子数量 : 59
  • 复杂度 : 1620
  • 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 : 1
  • 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) : -3.9
  • 拓扑分子极性表面积 : 409

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对香豆酰辅酶A(119785-99-8)合成路线

合成路线:2 步
反应条件:
参考文献:
Combinatorial Optimization of Resveratrol Production in Engineered E. coli
By Zhao, Ying et al, Journal of Agricultural and Food Chemistry, 2018, 66(51), 13444-13453
合成路线:1 步
反应条件:
参考文献:
Construction of a Multifunctional Enzyme Complex via the Strain-Promoted Azide-Alkyne Cycloaddition
By Schoffelen, Sanne et al, Bioconjugate Chemistry, 2013, 24(6), 987-996
合成路线:1 步
反应条件:
参考文献:
Characterization of hydroxycinnamoyltransferase from rice and its application for biological synthesis of hydroxycinnamoyl glycerols
By Kim, In A. et al, Phytochemistry (Elsevier, 2012, 76, 25-31
合成路线:1 步
反应条件:
参考文献:
Identification of a pentaketide stilbene produced by a type III polyketide synthase from Pinus sylvestris and characterisation of free coenzyme A intermediates
By Li, Tsung-Lin et al, ChemBioChem, 2009, 10(5), 896-901

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