Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2477
Common Name:	PGE1
Systematic Name:	9-oxo-11R,15S-dihydroxy-13E-prostaenoic acid
RefMet Name:	PGE1
Synonyms:	Prostaglandin E1 [PubChem Synonyms]
Exact Mass:	354.2406 (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:	C20H34O5
InChIKey:	GMVPRGQOIOIIMI-DWKJAMRDSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)C(=O)C[C@H]1O)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:	5280723
LIPID MAPS ID:	LMFA03010134
CHEBI ID:	15544
HMDB ID:	HMDB0001442
KEGG ID:	C04741
Chemspider ID:	4444306
METLIN ID:	416
MetaCyc ID:	ALPROSTADIL
Plant Metabolite Hub(Pmhub):	MS000000970

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	13
van der Waals Molecular volume:	378.23 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.83 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	4.05
Molar Refractivity:	98.26
Fraction sp3 Carbons:	0.80
sp3 Carbons:	16

Human Pathway links:

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