CAS No.143180-18-1 | coenzyme A

Basic Information

Names and Identifiers

Phosphoteric T-C 6(9CI)
coenzyme A
CoASH
CoA-SH
Zeel

CoA
Depot-Zeel
HSCoA
Coenzym A
co-enzyme-A
Coenzyme ASH
Phosphoteric T-C6
HS-CoA
COENZYME_A
SAA04E81UX
3'-phosphoadenosine-(5')diphospho(4')pantatheine
Coenzyme A hydrate
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Co-A-SH
Reduced CoA
[(2R,3S,4R,5R)-5-(6-ami

+ expand

InChIKey：RGJOEKWQDUBAIZ-IBOSZNHHSA-N
Inchi：1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
SMILES：SCCNC(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

Hydrogen Bond Donor Count: 10
Hydrogen Bond Acceptor Count: 21
Rotatable Bond Count: 18
Heavy Atom Count: 48
Complexity: 1270
XLogP3: -5.8
Topological Polar Surface Area: 348

Related Literature

1. Biochemistry J. S. D. Bacon,D. J. Bell,W. A. P. Black,G. D. Greville,D. J. Manners,H. B. Stewart Annu. Rep. Prog. Chem. 1953 50 281
2. Stereoselective preparation of lipidated carboxymethyl-proline/pipecolic acid derivatives via coupling of engineered crotonases with an alkylmalonyl-CoA synthetase Refaat B. Hamed,Luc Henry,J. Ruben Gomez-Castellanos,Amina Asghar,Jürgen Brem,Timothy D. W. Claridge,Christopher J. Schofield Org. Biomol. Chem. 2013 11 8191
3. Reaction of a polydentate cysteine-based ligand and its nickel(ii) complex with electrophilic and nucleophilic methyl-transfer reagents – from S-methylation to acetyl coenzyme A synthase reactivity D. S. Warner,C. Limberg,F. J. Oldenburg,B. Braun Dalton Trans. 2015 44 18378
4. Biologically generated carbon dioxide: nature's versatile chemical strategies for carboxy lyases Christopher T. Walsh Nat. Prod. Rep. 2020 37 100
5. The carbon chain-selective adenylation enzyme TamA: the missing link between fatty acid and pyrrole natural product biosynthesis Piera M. Marchetti,Van Kelly,Joanna P. Simpson,Mairi Ward,Dominic J. Campopiano Org. Biomol. Chem. 2018 16 2735
6. Biosynthesis of polyketide metabolites David O'Hagan Nat. Prod. Rep. 1992 9 447
7. Structural and functional investigation into acetyl-coenzyme A synthase and methyltransferase from human pathogen Clostridium difficile Xiaofei Zhu,Tiejun Li,Xiang Gu,Sixue Zhang,Yi Liu,Yu Wang,Xiangshi Tan Metallomics 2013 5 551
8. Production of vancomycin aglycone conjugated to a peptide carrier domain derived from a biosynthetic non-ribosomal peptide synthetase Francesca Vitali,Katja Zerbe,John A. Robinson Chem. Commun. 2003 2718
9. A pilot study on the effects of DHA/EPA-enriched phospholipids on aerobic and anaerobic exercises in mice Cheng-Cheng Wang,Lin Ding,Ling-Yu Zhang,Hao-Hao Shi,Chang-Hu Xue,Nai-Qiu Chi,Teruyoshi Yanagita,Tian-Tian Zhang,Yu-Ming Wang Food Funct. 2020 11 1441
10. The enzymes of β-lactam biosynthesis Refaat B. Hamed,J. Ruben Gomez-Castellanos,Luc Henry,Christian Ducho,Michael A. McDonough,Christopher J. Schofield Nat. Prod. Rep. 2013 30 21

Product name：coenzyme A

Computed Properties