CAS No.1926-57-4 | Lactyl-CoA

Introduction

Lactoyl COA is a coenzyme, which is widely used in the field of biodegradability and biocompatibility

Names and Identifiers

Coenzyme A,S-(2-hydroxypropanoate)
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-3-[2-[2-(2-hydroxypropanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]ox
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
lactoyl-coenzyme A
Lactyl-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-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 2-hydroxypropanethioate (non-preferred name)
lactoyl-CoA
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-3-[2-[2-(2-hydroxypropanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Coenzyme A, lactoyl-
2-hydroxypropionyl CoA
2-hydroxypropanoyl CoA
S-(2-hydroxypropanoate
alpha-hydroxypropionyl CoA
alpha-hydroxypropanoyl CoA
S-(2-hydroxypropanoic acid
2-hydroxypropanoyl coenzym
2-hydroxypropanoyl coenzyme A
S-(2-hydroxypropanoate)coenzyme A
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-3-[2-[2-(2-hydro
Coenzyme A, S-(2-hydroxypropanoate)
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15529
S-(2-hydroxypropanoyl)coenzyme A
α-hydroxypropanoyl CoA
α-hydroxypropanoyl coenzyme A
α-hydroxypropionyl CoA
α-hydroxypropionyl coenzyme A
β-Hydroxypropionyl coenzyme A
Lactyl-CoA
Lactoyl-CoA
Lactoyl coenzyme A
Coenzyme A, S-lactate (7CI,8CI)
Lactoyl-CoA
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) 2-hydroxypropanethioate
CS-0179849
Lactoyl-coenzyme A
9-{5-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
SCHEMBL871694
LMFA07050339
alpha-hydroxypropanoyl coenzyme A
C24H40N7O18P3S
1926-57-4
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] 2-hydroxypropanethioate
C00827
S-(2-Hydroxypropionyl)coenzyme A
alpha-hydroxypropionyl coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
DTXSID30940920
HY-141540
Lactyl-coa
C24-H40-N7-O18-P3-S
CHEBI:15529
9-{5-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
SCHEMBL871694
LMFA07050339
alpha-hydroxypropanoyl coenzyme A
C24H40N7O18P3S
1926-57-4
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] 2-hydroxypropanethioate
Lactoyl-CoA
C00827
S-(2-Hydroxypropionyl)coenzyme A
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) 2-hydroxypropanethioate
alpha-hydroxypropionyl coenzyme A
CS-0179849
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Lactoyl-coenzyme A
DTXSID30940920
9-{5-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
HY-141540
SCHEMBL871694
Lactyl-coa
LMFA07050339
C24-H40-N7-O18-P3-S
alpha-hydroxypropanoyl coenzyme A
CHEBI:15529
C24H40N7O18P3S
1926-57-4
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] 2-hydroxypropanethioate
C00827
S-(2-Hydroxypropionyl)coenzyme A
alpha-hydroxypropionyl coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
DTXSID30940920
HY-141540
Lactyl-coa
C24-H40-N7-O18-P3-S
CHEBI:15529
Lactoyl coenzyme A

Mở rộng

InChIKey：VIWKEBOLLIEAIL-FBMOWMAESA-N
Inchi：1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1
SMILES：S(C(C(C)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

Chemical and Physical Properties

Computed Properties

Exact Mass: 839.13633962g/mol
Hydrogen Bond Donor Count: 10
Hydrogen Bond Acceptor Count: 23
Rotatable Bond Count: 21
Monoisotopic Mass: 839.13633962g/mol
Heavy Atom Count: 53
Complexity: 1430
Isotope Atom Count: 0
Defined Atom Stereocenter Count: 5
Undefined Atom Stereocenter Count : 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Covalently-Bonded Unit Count: 1
XLogP3: -5.9
Topological Polar Surface Area: 409

Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions + Mở rộng

1.1R:DCC, S:THF, 22°C; overnight, 22°C
2.1R:HCO3-, S:H2O, S:MeOH, 3 h, 22°C, pH 8
2.2R:F3CCO2H, neutralized

Reference

: Quantification of lactoyl-CoA (lactyl-CoA) by liquid chromatography mass spectrometry in mammalian cells and tissues

By Varner, Erika L. et al, Open Biology, 2020, 10(9), 200187

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× CAS No.:1926-57-4 Molecular Formula:C24H40N7O18P3S Molecular Weight:839.596787452698 Synonyms:Coenzyme A,S-(2-hydroxypropanoate);[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-3-[2-[2-(2-hydroxypropanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]ox;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;lactoyl-coenzyme A;Lactyl-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-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 2-hydroxypropanethioate (non-preferred name);lactoyl-CoA;[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-3-[2-[2-(2-hydroxypropanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-prop…
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× CAS No.:1926-57-4 Molecular Formula:C24H40N7O18P3S Molecular Weight:839.596787452698 Synonyms：Coenzyme A;S-(2-hydroxypropanoate);[(2R;3R;4R;5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-3-[2-[2-(2-hydroxypropanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2;2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]ox;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;lactoyl-coenzyme A;Lactyl-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-dimethyl-13;15-dioxido-4;8-dioxo-12;14;16-trioxa-3;7-diaza-13;15-diphosphaheptadec-1-yl} 2-hydroxypropanethioate (non-preferred name);lactoyl-CoA;[(2R;3R;4R;5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-3-[2-[2-(2-hydroxypropanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2;2-dimethyl…
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1926-57-4

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