Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2438
Common Name:	5-trans-PGF2alpha
Systematic Name:	9S,11R,15S-trihydroxy-5E,13E-prostadienoic acid
Synonyms:	5-trans-Prostaglandin F2alpha [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:	PXGPLTODNUVGFL-UAAPODJFSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O)[C@H](C[C@H]1O)O)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283078
LIPID MAPS ID:	LMFA03010077
CHEBI ID:	15553
HMDB ID:	HMDB0001139
KEGG ID:	C00639
Chemspider ID:	4446204
METLIN ID:	6032
MetaCyc ID:	5Z13E-15S-9-ALPHA11-ALPHA15-TRIHY
Plant Metabolite Hub(Pmhub):	MS000007589

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	378.23 Å3 molecule-1
Toplogical Polar Sufrace Area:	97.99 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	3.90
Molar Refractivity:	99.68
Fraction sp3 Carbons:	0.75
sp3 Carbons:	15

Human Pathway links:

HMDB and KEGG 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