Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2390
Common Name:	PGK2
Systematic Name:	9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid
RefMet Name:	PGK2
Synonyms:	Prostaglandin K2 [PubChem Synonyms]
Exact Mass:	350.2093 (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:	C20H30O5
InChIKey:	LGMXPVXJSFPPTQ-DJUJBXLVSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)C(=O)CC1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283037
LIPID MAPS ID:	LMFA03010023
CHEBI ID:	165341
Plant Metabolite Hub(Pmhub):	MS000238183

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	372.95 Å3 molecule-1
Toplogical Polar Sufrace Area:	91.67 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	3.75
Molar Refractivity:	96.66
Fraction sp3 Carbons:	0.65
sp3 Carbons:	13

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