Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50966
Common Name:	CoA-glutathione
Systematic Name:	(2S)-2-amino-5-[[(2R)-3-[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]ethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
RefMet Name:	Glutathionyl-CoA
Synonyms:	Coassg; Coenzyme A-glutathione mixed disulfide; Glutathione-coa mixed disulfide [PubChem Synonyms]
Exact Mass:	1072.1834 (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:	C31H51N10O22P3S2
InChIKey:	JYKWMJBUIXNJOG-QEWSFFBISA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty esters
LIPID MAPS subclass:	Acyl CoAs
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)NCCSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)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:	46873828
CHEBI ID:	17586
MetaCyc ID:	CPD-322

Calculated physicochemical properties (?):

Heavy Atoms:	68
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	30
van der Waals Molecular volume:	859.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	507.45 Å2 molecule-1
Hydrogen Bond Donors:	14
Hydrogen Bond Acceptors:	26
logP:	1.06
Molar Refractivity:	237.92
Fraction sp3 Carbons:	0.65
sp3 Carbons:	20

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