Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37758
Common Name:	Dephospho-CoA
Systematic Name:	[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid
RefMet Name:	3'-Dephospho-CoA
Synonyms:	[PubChem Synonyms]
Exact Mass:	687.1489 (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:	C21H35N7O13P2S
InChIKey:	KDTSHFARGAKYJN-IBOSZNHHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
Massbank MS spectra:	View MS 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)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:	439335
LIPID MAPS ID:	LMFA07050315
CHEBI ID:	15468
HMDB ID:	HMDB0001373
KEGG ID:	C00882
Chemspider ID:	388463
METLIN ID:	3689
MetaCyc ID:	DEPHOSPHO-COA
Plant Metabolite Hub(Pmhub):	MS000001092

Calculated physicochemical properties (?):

Heavy Atoms:	44
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	16
van der Waals Molecular volume:	546.58 Å3 molecule-1
Toplogical Polar Sufrace Area:	302.10 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	17
logP:	1.13
Molar Refractivity:	156.80
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