Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2388
Common Name:	15-deoxy-delta-12,14-PGJ2
Systematic Name:	11-oxo-5Z,9,12E,14E-prostatetraenoic acid
RefMet Name:	15-Deoxy-delta-12,14-PGJ2
Synonyms:	15-deoxy-delta-12,14-Prostaglandin J2; 15-deoxy-PGJ2 [PubChem Synonyms]
Exact Mass:	316.2038 (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:	C20H28O3
InChIKey:	VHRUMKCAEVRUBK-GODQJPCRSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CCCCC/C=C/C=C/1\[C@@H](C/C=C\CCCC(=O)O)C=CC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5311211
LIPID MAPS ID:	LMFA03010021
CHEBI ID:	34159
HMDB ID:	HMDB0005079
KEGG ID:	C14717
Chemspider ID:	4470730
Plant Metabolite Hub(Pmhub):	MS000003204

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	352.73 Å3 molecule-1
Toplogical Polar Sufrace Area:	54.37 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	5.01
Molar Refractivity:	94.25
Fraction sp3 Carbons:	0.50
sp3 Carbons:	10

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