Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2397
Common Name:	13,14-dihydro-15-keto-PGE2
Systematic Name:	9,15-dioxo-11R-hydroxy-5Z-prostenoic acid
RefMet Name:	13,14-Dihydro-15-keto-PGE2
Synonyms:	13,14-dihydro-15-keto-Prostaglandin E2 [PubChem Synonyms]
Exact Mass:	352.2250 (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:	C20H32O5
InChIKey:	CUJMXIQZWPZMNQ-XYYGWQPLSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CCCCCC(=O)CC[C@@H]1[C@@H](C/C=CCCCC(=O)O)C(=O)C[C@H]1O
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:	5280711
LIPID MAPS ID:	LMFA03010031
CHEBI ID:	15550
HMDB ID:	HMDB0002776
KEGG ID:	C04671
Chemspider ID:	4444296
METLIN ID:	2311
MetaCyc ID:	ALPHA-HYDROXY-915-DIOXOPROSTANOATE
Plant Metabolite Hub(Pmhub):	MS000018449

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	13
van der Waals Molecular volume:	375.59 Å3 molecule-1
Toplogical Polar Sufrace Area:	91.67 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	3.97
Molar Refractivity:	96.75
Fraction sp3 Carbons:	0.75
sp3 Carbons:	15

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