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油酸辅酶A | 1716-06-9

油酸辅酶A结构式图片|1716-06-9结构式图片
油酸辅酶A
Coenzyme A, S-(9Z)-9-octadecenoate
1716-06-9
C39H68N7O17P3S
1031.98
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:油酸辅酶A结构式
5497111
名称和标识符
InChIKey XDUHQPOXLUAVEE-BPMMELMSSA-N
Inchi InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1
SMILES CCCCCCCC/C=C\CCCCCCCC(SCCNC(CCNC([C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C=NC3C(=NC=NC2=3)N)[C@H](O)[C@@H]1OP(=O)(O)O)(O)=O)(O)=O)(C)C)O)=O)=O)=O
别名信息
- 中文别名 -
  • 油酰基辅酶A
- 英文别名 -
  • Coenzyme A,S-(9Z)-9-octadecenoate
  • OLEOYL COENZYME A POTASSIUM SALT
  • (9Z)-octadec-9-enoyl-CoA
  • < U-14C> -Oleyl-CoA
  • cis-9-Octadecenoyl-CoA
  • Oleoyl-coenzyme A
  • Oleyl coenzyme A
  • 油酰基辅酶A
  • S-octadec-9c-enoyl-coenzyme-A
  • S-oleoyl-CoA
  • S-oleoylcoenzyme A
  • Oleoyl-CoA
  • Einecs 216-998-8
  • OLEOYL COENZYME A
  • CIS-9-OCTADECENOYL COENZYME A
  • Coenzyme A (Z)-S-9-octadecenoate
  • Oleoyl coenzyme A dipotassium salt
  • coenzyme A oleoyl derivative, dihydrate
  • CIS-9-OCTADECENOYL COENZYME A POTASSIUM SALT
  • cis-9-Octadecenoyl-CoA
  • Oleyl-CoA
  • Oleyl coenzyme A
  • Oleoyl-CoA
  • Oleoyl coenzyme A
  • Coenzyme A oleate
  • Coenzyme A cis-9-octadecenoate
  • 9-Octadecenoyl-coenzyme A
  • 9-Octadecenoyl-CoA
  • Coenzyme A, S-oleate (7CI,8CI)
  • Coenzyme A, S-9-octadecenoate, (Z)-
  • Coenzyme A, S-(9Z)-9-octadecenoate
  • cis-9-octadecenoyl-coenzyme A
  • cis-Delta(9)-octadecenoyl-CoA
  • S-[(9Z)-octadec-9-enoyl]-coenzyme A
  • S-[(9Z)-octadec-9-enoyl]-coenzyme A
  • Coenzyme A cis-9-octadecenoate
  • Coenzyme A cis-9-octadecenoate
  • UNII-SPV646A327
  • UNII-SPV646A327
  • BDBM27948
  • BDBM27948
  • (9Z)-Octadecenoyl-CoA
  • (9Z)-Octadecenoyl-CoA
  • S-{(3r,5r,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} (9z)-Octadec-9-Enethioate (Non-Preferred Name)
  • S-{(3r,5r,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} (9z)-Octadec-9-Enethioate (Non-Preferred Name)
  • Coenzyme A, S-(9Z)-9-octadecenoate (9CI)
  • Coenzyme A, S-(9Z)-9-octadecenoate (9CI)
  • o-beta-D-ribofuranosyl]-
  • o-beta-D-ribofuranosyl]-
  • Coenzyme A, S-oleate
  • Coenzyme A, S-oleate
  • 18:1, oleoyl-CoA 9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(9Z)-1-oxo-9-octadecenyl]thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphon
  • 18:1, oleoyl-CoA 9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(9Z)-1-oxo-9-octadecenyl]thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphon
  • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
  • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
  • 18:1, oleoyl-CoA 9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(9Z)-1-oxo-9-octadecenyl]thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphon
  • SPV646A327
  • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
  • SPV646A327
  • LMFA07050356
  • SPV646A327
  • LMFA07050356
  • C39H68N7O17P3S
  • LMFA07050356
  • C39H68N7O17P3S
  • Oleoyl coenzyme A
  • C39H68N7O17P3S
  • Oleoyl coenzyme A
  • C00510
  • Oleoyl coenzyme A
  • C00510
  • Oleoyl CoA
  • C00510
  • Oleoyl CoA
  • [14C] oleoyl coenzyme A
  • Oleoyl CoA
  • [14C] oleoyl coenzyme A
  • Coenzyme A oleate
  • [14C] oleoyl coenzyme A
  • Coenzyme A oleate
  • coenzyme A, oleoyl-
  • coenzyme A, oleoyl-
  • Coenzyme A oleate
  • 9-Octadecenoyl-coenzyme A
  • 9-Octadecenoyl-coenzyme A
  • coenzyme A, oleoyl-
  • D05HXE
  • D05HXE
  • 9-Octadecenoyl-coenzyme A
  • Cis-9-octadecenoyl coenzyme a potassium salt
  • Cis-9-octadecenoyl coenzyme a potassium salt
  • D05HXE
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-octadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-octadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
  • D05HXE
  • Cis-9-octadecenoyl coenzyme a potassium salt
  • oleoyl-CoA
  • oleoyl-CoA
  • Cis-9-octadecenoyl coenzyme a potassium salt
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-octadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
  • 3VV
  • 3VV
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-octadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
  • oleoyl-CoA
  • cis-Delta(9)-octadecenoyl-coenzyme A
  • cis-Delta(9)-octadecenoyl-coenzyme A
  • oleoyl-CoA
  • 3VV
  • 1716-06-9
  • 1716-06-9
  • 3VV
  • cis-Delta(9)-octadecenoyl-coenzyme A
  • cis-Delta(9)-octadecenoyl-coenzyme A
  • S-[(9Z)-octadec-9-enoyl]-CoA
  • S-[(9Z)-octadec-9-enoyl]-CoA
  • 1716-06-9
  • CHEBI:15534
  • CHEBI:15534
  • 1716-06-9
  • S-[(9Z)-octadec-9-enoyl]-CoA
  • [14C]Oleyl-CoA
  • [14C]Oleyl-CoA
  • S-[(9Z)-octadec-9-enoyl]-CoA
  • CHEBI:15534
  • DTXSID601318533
  • DTXSID601318533
  • CHEBI:15534
  • [14C]Oleyl-CoA
  • 9-Octadecenoyl-CoA
  • 9-Octadecenoyl-CoA
  • [14C]Oleyl-CoA
  • Coenzyme A, S-oleate (7CI,8CI)
  • Coenzyme A, S-oleate (7CI,8CI)
  • DTXSID601318533
  • Octadecenoyl-CoA (n-C18:1CoA)
  • DTXSID601318533
  • Octadecenoyl-CoA (n-C18:1CoA)
  • 9-Octadecenoyl-CoA
  • Oleoyl coenzyme A lithium salt
  • Oleoyl coenzyme A lithium salt
  • Coenzyme A, S-oleate (7CI,8CI)
  • 9-Octadecenoyl-CoA
  • J-012171
  • Octadecenoyl-CoA (n-C18:1CoA)
  • J-012171
  • Coenzyme A, S-oleate (7CI,8CI)
  • Q27088172
  • Oleoyl coenzyme A lithium salt
  • Q27088172
  • EINECS 216-998-8
  • J-012171
  • Octadecenoyl-CoA (n-C18:1CoA)
  • EINECS 216-998-8
  • Q27088172
  • Oleoyl coenzyme A lithium salt
  • C39-H68-N7-O17-P3-S
  • EINECS 216-998-8
  • C39-H68-N7-O17-P3-S
  • J-012171
  • GTPL2386
  • C39-H68-N7-O17-P3-S
  • GTPL2386
  • Q27088172
  • 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] (Z)-octadec-9-enethioate
  • GTPL2386
  • EINECS 216-998-8
  • 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] (Z)-octadec-9-enethioate
  • 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] (Z)-octadec-9-enethioate
  • [14C]oleoyl-CoA
  • C39-H68-N7-O17-P3-S
  • [14C]oleoyl-CoA
  • [14C]oleoyl-CoA
  • S-Oleoylcoenzyme A
  • S-Oleoylcoenzyme A
  • S-Oleoylcoenzyme A
  • GTPL2386
  • (9Z)-octadec-9-enoyl-coenzyme A
  • (9Z)-octadec-9-enoyl-coenzyme A
  • (9Z)-octadec-9-enoyl-coenzyme A
  • 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] (Z)-octadec-9-enethioate
  • [14C]oleoyl-CoA
  • S-Oleoylcoenzyme A
  • (9Z)-octadec-9-enoyl-coenzyme A
  • Oleyl-CoA
  • cis-9-Octadecenoyl coenzyme A
  • CS-0032765
  • HY-109591
  • cis-9-octadecenoyl-coenzyme A(4-)
  • (9Z)-octadecenoyl-CoA
  • cis-9-octadecenoyl-CoA(4-)
  • (9Z)-octadec-9-enoyl-CoA(4-)
  • cis-9-octadecenoyl-CoA
  • oleoyl-coenzyme A(4-)
物化性质
实验特性
PSA 363.63
计算特性
精确分子量 1031.36094
氢键供体数量 9
氢键受体数量 22
可旋转化学键数量 35
同位素质量 1031.36052589g/mol
重原子数量 67
复杂度 1700
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) 1.8
拓扑分子极性表面积 389Ų
合成路线

合成路线:1 步

反应条件:
参考文献:
A Novel Paradigm of Fatty Acid β-Oxidation Exemplified by the Thioesterase-Dependent Partial Degradation of Conjugated Linoleic Acid That Fully Supports Growth of Escherichia coli
By Nie, Lina et al, Biochemistry, 2008, 47(36), 9618-9626

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
专业数据库参考
PubChemId 5497111
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