Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50040
Common Name:	Coenzyme A
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
RefMet Name:	Coenzyme A
Synonyms:	3'-phosphoadenosine-(5')diphospho(4')pantatheine; Coenzym A; HSCoA; [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate [PubChem Synonyms]
Exact Mass:	767.1152 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C21H36N7O16P3S
InChIKey:	RGJOEKWQDUBAIZ-IBOSZNHHSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine ribonucleotides [C0001544]
ClassyFire direct parent:	Coenzyme A and derivatives [C0001143]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	87642
CHEBI ID:	15346
HMDB ID:	HMDB0001423
KEGG ID:	C00010
MetaCyc ID:	CO-A
NP-MRD ID(NMR):	NP0000795
EPA CompTox DB:	DTXCID20197168
Plant Metabolite Hub(Pmhub):	MS000000325

Calculated physicochemical properties (?):

Heavy Atoms:	48
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	18
van der Waals Molecular volume:	592.78 Å3 molecule-1
Toplogical Polar Sufrace Area:	348.63 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	20
logP:	1.59
Molar Refractivity:	167.43
Fraction sp3 Carbons:	0.67
sp3 Carbons:	14

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y