Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42184
Common Name:	Prostaglandin PGE2 1-glyceryl ester
Systematic Name:	(2R)-2,3-dihydroxypropyl (5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate
RefMet Name:	1-Glyceryl-PGE2
Synonyms:	[PubChem Synonyms]
Exact Mass:	426.2618 (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:	C23H38O7
InChIKey:	RJXVYMMSQBYEHN-SDTVLRMPSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
SMILES:	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)OC[C@@H](CO)O)C(=O)C[C@@H]1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52193688
CHEBI ID:	165319
HMDB ID:	HMDB0013043
Plant Metabolite Hub(Pmhub):	MS000003082

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	16
van der Waals Molecular volume:	445.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	124.29 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	3.49
Molar Refractivity:	116.08
Fraction sp3 Carbons:	0.74
sp3 Carbons:	17

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