Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2386
Common Name:	PGJ2
Systematic Name:	11-oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid
RefMet Name:	PGJ2
Synonyms:	Prostaglandin J2; 8-epi-15-J2t-IsoP; 11-oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid-cyclo[8S,12R] [PubChem Synonyms]
Exact Mass:	334.2144 (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:	C20H30O4
InChIKey:	UQOQENZZLBSFKO-POPPZSFYSA-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](C/C=CCCCC(=O)O)C=CC1=O)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:	5280884
LIPID MAPS ID:	LMFA03010019
CHEBI ID:	27485
HMDB ID:	HMDB0002710
KEGG ID:	C05957
Chemspider ID:	4444407
METLIN ID:	3464
Plant Metabolite Hub(Pmhub):	MS000008782

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	364.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	4.34
Molar Refractivity:	96.17
Fraction sp3 Carbons:	0.60
sp3 Carbons:	12

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