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Octanoyl Coenzyme A | 1264-52-4

1264-52-4
Nome del prodotto:Octanoyl Coenzyme A
Numero CAS:1264-52-4
MF:C29H50N7O17P3S
MW:893.73
CID:140893
PubChem ID:445344
Fornitura
Nomi e identificatori
  • 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
  • DB02910
  • Q60998672
  • Q60998672
  • CHEBI:15533
  • CHEBI:15533
  • C8:0-CoA
  • C8:0-CoA
  • C29-H50-N7-O17-P3-S
  • 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
  • {[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
  • octylyl-CoA
  • 324518-20-9
  • 324518-20-9
  • 324518-20-9
  • Octanoyl coenzyme A lithium salt
  • Octanoyl coenzyme A lithium salt
  • Octanoyl coenzyme A lithium salt
  • SCHEMBL2370508
  • SCHEMBL2370508
  • SCHEMBL2370508
  • Coenzyme A, S-octanoate (6CI,7CI,8CI,9CI)
  • Coenzyme A, S-octanoate (6CI,7CI,8CI,9CI)
  • Coenzyme A, S-octanoate (6CI,7CI,8CI,9CI)
  • J-005383
  • J-005383
  • J-005383
  • Octanoic acid, thio-, S-ester with coenzyme A
  • Octanoic acid, thio-, S-ester with coenzyme A
  • Octanoic acid, thio-, S-ester with coenzyme A
  • Caprylyl coenzyme A
  • Caprylyl coenzyme A
  • Caprylyl coenzyme A
  • 8:0, n-octonyl-CoA
  • 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)
  • 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
  • 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
  • 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
  • J-018741
  • n-Octanoyl-CoA
  • n-Octanoyl-CoA
  • n-Octanoyl-CoA
  • capryloyl-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
  • capryloyl-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] octanethioate
  • LMFA07050355
  • C29H50N7O17P3S
  • LMFA07050355
  • 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
  • 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
  • LMFA07050355
  • 8:0-CoA
  • octanoylcoenzyme A
  • N-OCTANOYL COENZYME A (C8
  • 8:0-CoA
  • octylyl-coenzyme A
  • N-OCTANOYL COENZYME A (C8
  • 1264-52-4
  • 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
  • Octanoyl-coenzyme A
  • capryloyl-CoA(4-)
  • octanoyl-CoA tetraanion
  • capryloyl-CoA tetraanion
  • Octanoyl-coa
  • capryloyl-coenzyme A(4-)
  • octanoyl-coenzyme A(4-)
  • 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
Proprietà chimiche e fisiche

Proprietà calcolate

  • Massa esatta: 893.22
  • Conta donatori di obbligazioni idrogeno: 9
  • Conta accettatore di obbligazioni idrogeno: 22
  • Conta legami ruotabili: 26
  • Massa monoisotopica: 893.22
  • Conta atomi pesanti: 57
  • Complessità: 1480
  • Conta atomi isotopi: 0
  • Conto di stereocentri atomici definito: 5
  • Conta stereocentri atomici non definiti: 0
  • Conto stereocentrico definito delle obbligazioni: 0
  • Conto stereocenter di bond non definito: 0
  • Conteggio di unità legate in modo Covalent: 1
  • XLogP3: -2.6
  • Superficie polare topologica: 389A^2

Proprietà sperimentali

  • Indice di rifrazione: 1.672
  • Punto di ebollizione: °Cat760mmHg
  • Punto di fusione: Not available
  • Pressione di vapore: Not available
  • Punto di infiammabilità: °C
  • Colore/forma: Not available
  • Densità: 1.71
Informazioni sulla sicurezza
  • WGK Germania:3
  • Istruzioni di sicurezza:H303+H313+H333
  • Dichiarazione di pericolo:H303+H313+H333
  • Dichiarazione di avvertimento:P264+P280+P305+P351+P338+P337+P313
  • Condizioni di conservazione:−20°C
  • Parola segnale:warning
  • CODICI DEL MARCHIO F FLUKA:10-21
Circuito sintetico

Circuito sintetico 1

Condizioni di reazione
1.1R:K2CO3, R:PyBOP, S:H2O, S:THF, 1 h, rt
Riferimento
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
By Zhang, Daozhong et al, Journal of the American Chemical Society, 2019, 141(9), 3993-4001

Circuito sintetico 2

Condizioni di reazione
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
Riferimento
Identification of an α-Oxoamine Synthase and a One-Pot Two-Step Enzymatic Synthesis of α-Amino Ketones
By Zhou, Ting et al, Organic Letters, 2021, 23(1), 37-41

Circuito sintetico 3

Condizioni di reazione
1.1R:PyBOP, R:K2CO3, S:H2O, S:THF, 2 h, rt
Riferimento
Harnessing the Chemical Activation Inherent to Carrier Protein-Bound Thioesters for the Characterization of Lipopeptide Fatty Acid Tailoring Enzymes
By Kopp, Florian et al, Journal of the American Chemical Society, 2008, 130(8), 2656-2666

Circuito sintetico 4

Condizioni di reazione
1.1R:R:MgCl2, R:Glycerol, R:C:9013-18-7, S:H2O, 60 min, 25°C
1.2R:HCO2H
Riferimento
Identification of Middle Chain Fatty Acyl-CoA Ligase Responsible for the Biosynthesis of 2-Alkylmalonyl-CoAs for Polyketide Extender Unit
By Miyazawa, Takeshi et al, Journal of Biological Chemistry, 2015, 290(45), 26994-27011

Circuito sintetico 5

Condizioni di reazione
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
Riferimento
Synthesis of coenzyme A thioesters using methyl acyl phosphates in an aqueous medium
By Pal, Mohan and Bearne, Stephen L., Organic & Biomolecular Chemistry, 2014, 12(48), 9760-9763

Circuito sintetico 6

Condizioni di reazione
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
Riferimento
Multiplexing of Combinatorial Chemistry in Antimycin Biosynthesis: Expansion of Molecular Diversity and Utility
By Yan, Yan et al, Angewandte Chemie, 2013, 52(47), 12308-12312

Circuito sintetico 7

Condizioni di reazione
1.1R:MgCl2, R:C:9013-18-7, S:H2O, 30 min, 25°C, pH 8.0
1.2R:Cl3CCO2H, S:H2O, 25°C
Riferimento
A Three Enzyme Pathway for 2-Amino-3-hydroxycyclopent-2-enone Formation and Incorporation in Natural Product Biosynthesis
By Zhang, Wenjun et al, Journal of the American Chemical Society, 2010, 132(18), 6402-6411
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