Coenzyme A

CNP0415812.2 · C37H66N7O17P3S · View on COCONUT ↗

2D Structure

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Identifiers

Name	Coenzyme A
IUPAC Name	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] hexadecanethioate
COCONUT ID	CNP0415812.2
InChIKey	MNBKLUUYKPBKDU-LWYULDGHSA-N
InChI	InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30+,31+,32+,36-/m1/s1
SMILES	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1OP(=O)(O)O

Properties

Molecular Formula	C37H66N7O17P3S
Molecular Weight	1005.96
Exact Mass	1005.34487
Log P (ALogP)	4.15
TPSA	363.63
H-Bond Donors / Acceptors	9 / 19
Rotatable Bonds	33
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.04
NP-likeness	0.45

Classification

NP Pathway	Fatty acids
NP Superclass	Fatty esters
NP Class	Fatty acyl CoAs
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Fatty Acyls
Chemical Subclass	Fatty acyl thioesters

Reported in GR-MAPs Plants

Arabidopsis thaliana	as “Arabidopsis thaliana” in COCONUT
Oryza sativa	as “Oryza sativa” in COCONUT

References (8)

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.

COCONUT Compound