1.1R:K2CO3, R:PyBOP, S:H2O, S:THF, 1 h, rt
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- 1264-52-4
Octanoyl Coenzyme A | 1264-52-4
Nome do produto：Octanoyl Coenzyme A
- Coenzyme A, S-octanoate
- Octanoyl coenzyme A
- Octanoyl 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
- N-octanoyl 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} octanethioate (non-preferred name)
- n-Octanoyl-CoA
- Octanoyl-CoA
- Octanoyl coenzyme A
- Capryloyl CoA
- octanoyl-coenzyme A
- octanoyl-coenzyme A
- DB02910
- Q60998672
- CHEBI:15533
- C8:0-CoA
- C29-H50-N7-O17-P3-S
- C29-H50-N7-O17-P3-S
- {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- octylyl-CoA
- octylyl-CoA
- 324518-20-9
- 324518-20-9
- Octanoyl coenzyme A lithium salt
- Octanoyl coenzyme A lithium salt
- SCHEMBL2370508
- SCHEMBL2370508
- Coenzyme A, S-octanoate (6CI,7CI,8CI,9CI)
- Coenzyme A, S-octanoate (6CI,7CI,8CI,9CI)
- J-005383
- J-005383
- Octanoic acid, thio-, S-ester with coenzyme A
- Octanoic acid, thio-, S-ester with coenzyme A
- Caprylyl coenzyme A
- Caprylyl coenzyme A
- 8:0, n-octonyl-CoA
- 8:0, n-octonyl-CoA
- 3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)
- 3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)
- C01944
- C01944
- 9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxooctyl)thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-beta-D-ribof
- 9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxooctyl)thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-beta-D-ribof
- J-018741
- J-018741
- n-Octanoyl-CoA
- n-Octanoyl-CoA
- capryloyl-CoA
- capryloyl-CoA
- capryloyl-coenzyme A
- capryloyl-coenzyme A
- C29H50N7O17P3S
- 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] octanethioate
- C29H50N7O17P3S
- 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] octanethioate
- LMFA07050355
- LMFA07050355
- octanoylcoenzyme A
- octanoylcoenzyme A
- 8:0-CoA
- LMFA07050355
- 8:0-CoA
- octanoylcoenzyme A
- N-OCTANOYL COENZYME A (C8
- N-OCTANOYL COENZYME A (C8
- octylyl-coenzyme A
- 8:0-CoA
- octylyl-coenzyme A
- 1264-52-4
- N-OCTANOYL COENZYME A (C8
- 1264-52-4
- octylyl-coenzyme A
- 1264-52-4
- LMFA07050355
- octanoylcoenzyme A
- 8:0-CoA
- N-OCTANOYL COENZYME A (C8
- octylyl-coenzyme A
- 1264-52-4
- Octanoyl-CoA
- octanoyl-CoA
- CS-0138351
- 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) octanethioate
- HY-134136
- 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} octanethioate (non-preferred name)
- NS00015183
- capryloyl-CoA(4-)
- octanoyl-CoA tetraanion
- capryloyl-CoA tetraanion
- capryloyl-coenzyme A(4-)
- octanoyl-coenzyme A(4-)
- ((5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy(((hydroxy((3-hydroxy-2,2-dimethyl-3-((2-((2-(octanoylsulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)propoxy))phosphoryl)oxy))phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acid
- Octanoyl-CoA (n-C8:0CoA)
- 3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-((3-((2-(octanoylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-4-oxobutyl) dihydrogen diphosphate)
- coenzyme A, S-Octanoic 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)ethyl) octanethioate
- Octanoyl-coenzyme A
- Octanoyl-coa
- InChIKey：KQMZYOXOBSXMII-CECATXLMSA-N
- Inchi：InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
- SMILES：CCCCCCCC(SCCNC(CCNC([C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C=NC3=C(N=CN=C23)N)[C@H](O)[C@@H]1OP(=O)(O)O)(O)=O)(O)=O)(C)C)O)=O)=O)=O
Propriedades Computadas
- Massa Exacta: 893.22
- Contagem de dadores de ligações de hidrogénio: 9
- Contagem de aceitadores de ligações de hidrogénio: 22
- Contagem de Ligações Rotativas: 26
- Massa monoisotópica: 893.22
- Contagem de Átomos Pesados: 57
- Complexidade: 1480
- Contagem de átomos isótopos: 0
- Contagem de Estereocentros Átomos Definidos: 5
- Contagem de Estereocentros Átomos Indefinidos: 0
- Contagem de Stereocenters de Obrigações Definidas: 0
- Contagem de Stereocenters Indefined Bond: 0
- Contagem de Unidades Ligadas Covalentemente: 1
- XLogP3: -2.6
- Superfície polar topológica: 389A^2
Propriedades Experimentais
- Índice de Refracção: 1.672
- Ponto de ebulição: °Cat760mmHg
- Ponto de Fusão: Not available
- Pressão de vapor: Not available
- Ponto de Flash: °C
- Cor/Forma: Not available
- Densidade: 1.71
- WGK Alemanha：3
- Instrução de Segurança：H303+H313+H333
- Declaração de perigo：H303+H313+H333
- Declaração de Advertência：P264+P280+P305+P351+P338+P337+P313
- Condição de armazenamento：−20°C
- Palavra de Sinal：warning
- CÓDIGOS DA MARCA F FLUKA：10-21
Circuito Sintético 1
Condições de reacção + Expandir
Referência
- A KAS-III Heterodimer in Lipstatin Biosynthesis Nondecarboxylatively Condenses C8 and C14 Fatty Acyl-CoA Substrates by a Variable Mechanism during the Establishment of a C22 Aliphatic Skeleton, Journal of the American Chemical Society, 2019, 141(9), 3993-4001
Circuito Sintético 2
Condições de reacção + Expandir
1.1R:MgCl2, C:9013-18-7, C:Cleland's reagent, C:34369-07-8, C:Ortho-Gynol, S:H2O, 2 h, 30°C, pH 8
1.2R:CHCl3
1.2R:CHCl3
Referência
- Identification of an α-Oxoamine Synthase and a One-Pot Two-Step Enzymatic Synthesis of α-Amino Ketones, Organic Letters, 2021, 23(1), 37-41
Circuito Sintético 3
Condições de reacção + Expandir
1.1R:PyBOP, R:K2CO3, S:H2O, S:THF, 2 h, rt
Referência
- Harnessing the Chemical Activation Inherent to Carrier Protein-Bound Thioesters for the Characterization of Lipopeptide Fatty Acid Tailoring Enzymes, Journal of the American Chemical Society, 2008, 130(8), 2656-2666
Circuito Sintético 4
Condições de reacção + Expandir
1.1R:R:MgCl2, R:Glycerol, R:C:9013-18-7, S:H2O, 60 min, 25°C
1.2R:HCO2H
1.2R:HCO2H
Referência
- Identification of Middle Chain Fatty Acyl-CoA Ligase Responsible for the Biosynthesis of 2-Alkylmalonyl-CoAs for Polyketide Extender Unit, Journal of Biological Chemistry, 2015, 290(45), 26994-27011
Circuito Sintético 5
Condições de reacção + Expandir
1.1R:SOCl2, 10 h, reflux
2.1S:THF, 24 h, rt
3.1R:NaI, S:Me2CO, 24 h, rt
4.1R:NaOH, S:H2O, 24 h, rt, pH 9
4.2R:HCl, S:H2O, rt, pH 2
2.1S:THF, 24 h, rt
3.1R:NaI, S:Me2CO, 24 h, rt
4.1R:NaOH, S:H2O, 24 h, rt, pH 9
4.2R:HCl, S:H2O, rt, pH 2
Referência
- Synthesis of coenzyme A thioesters using methyl acyl phosphates in an aqueous medium, Organic & Biomolecular Chemistry, 2014, 12(48), 9760-9763
Circuito Sintético 6
Condições de reacção + Expandir
1.1R:Et3N, S:CH2Cl2, 0°C; 0.5 h, rt
1.2R:HCl, S:H2O
2.1S:Benzene, rt; 4 h, reflux
2.2R:NaOH, S:H2O
3.1S:PhMe, 48 h, rt
4.1S:H2O, S:THF, overnight, rt, pH 8.5
5.1R:NaHCO3, C:Coenzyme II, reduced, S:H2O, 0.5 h, 30°C, pH 7
5.2R:Cl3CCO2H, S:H2O
1.2R:HCl, S:H2O
2.1S:Benzene, rt; 4 h, reflux
2.2R:NaOH, S:H2O
3.1S:PhMe, 48 h, rt
4.1S:H2O, S:THF, overnight, rt, pH 8.5
5.1R:NaHCO3, C:Coenzyme II, reduced, S:H2O, 0.5 h, 30°C, pH 7
5.2R:Cl3CCO2H, S:H2O
Referência
- Multiplexing of Combinatorial Chemistry in Antimycin Biosynthesis: Expansion of Molecular Diversity and Utility, Angewandte Chemie, 2013, 52(47), 12308-12312
Circuito Sintético 7
Condições de reacção + Expandir
1.1R:MgCl2, R:C:9013-18-7, S:H2O, 30 min, 25°C, pH 8.0
1.2R:Cl3CCO2H, S:H2O, 25°C
1.2R:Cl3CCO2H, S:H2O, 25°C
Referência
- A Three Enzyme Pathway for 2-Amino-3-hydroxycyclopent-2-enone Formation and Incorporation in Natural Product Biosynthesis, Journal of the American Chemical Society, 2010, 132(18), 6402-6411
- 1. Unexpected stereoselective exchange of straight-chain fatty acyl-CoA α-protons by human α-methylacyl-CoA racemase 1A (P504S) Fouzia A. Sattar,Daniel J. Darley,Francesco Politano,Timothy J. Woodman,Michael D. Threadgill,Matthew D. Lloyd Chem. Commun. 2010 46 3348
- 2. A type III polyketide synthase from Rhizobium etli condenses malonyl CoAs to a heptaketide pyrone with unusually high catalytic efficiency Marimuthu Jeya,Tae-Su Kim,Manish Kumar Tiwari,Jinglin Li,Huimin Zhao,Jung-Kul Lee Mol. BioSyst. 2012 8 3103
- 3. 3-Ketoacyl-ACP synthase (KAS) III homologues and their roles in natural product biosynthesis Risa Nofiani,Benjamin Philmus,Yosi Nindita,Taifo Mahmud Med. Chem. Commun. 2019 10 1517
- 4. Synthesis of coenzyme A thioesters using methyl acyl phosphates in an aqueous medium Mohan Pal,Stephen L. Bearne Org. Biomol. Chem. 2014 12 9760
- 5. A small molecule antagonist of ghrelin O-acyltransferase (GOAT) Amanda L. Garner,Kim D. Janda Chem. Commun. 2011 47 7512
- 6. A small molecule antagonist of ghrelin O-acyltransferase (GOAT) Amanda L. Garner,Kim D. Janda Chem. Commun. 2011 47 7512
- 7. A small molecule antagonist of ghrelin O-acyltransferase (GOAT) Amanda L. Garner,Kim D. Janda Chem. Commun. 2011 47 7512
- 8. Characterization of TioQ, a type II thioesterase from the thiocoraline biosynthetic cluster Ahmed S. A. Mady,Olga E. Zolova,María álvarez San Millán,Germán Villamizar,Fernando de la Calle,Felipe Lombó,Sylvie Garneau-Tsodikova Mol. BioSyst. 2011 7 1999
- 9. Thioester reduction and aldehyde transamination are universal steps in actinobacterial polyketide alkaloid biosynthesis U. R. Awodi,J. L. Ronan,J. Masschelein,E. L. C. de los Santos,G. L. Challis Chem. Sci. 2017 8 411
- 10. Recent progress in the discovery of ghrelin O-acyltransferase (GOAT) inhibitors Malliga R. Iyer,Casey M. Wood,George Kunos RSC Med. Chem. 2020 11 1136
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Acetyl CoA N.o CAS.: 102029-73-2 -
Coenzyme A N.o CAS.: 85-61-0 -
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Coenzyme A,S-hexadecanoate N.o CAS.: 1763-10-6 -
Coenzyme A,S-(9Z)-9-octadecenoate N.o CAS.: 1716-06-9 -
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| AE42741-5mg | ≥ 95% (TLC) | in stock | 5mg | $283.00 | 20 Apr. 2024 | ||
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