Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2375
Common Name:	PGA1
Systematic Name:	9-oxo-15S-hydroxy-10Z,13E-prostadienoic acid
RefMet Name:	PGA1
Synonyms:	Prostaglandin A1; 15a-Hydroxy-9-oxo-10,13E-prostadienoic acid; 15a-Hydroxy-9-oxo-10,13E-prostadienoate [PubChem Synonyms]
Exact Mass:	336.2301 (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:	C20H32O4
InChIKey:	BGKHCLZFGPIKKU-LDDQNKHRSA-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]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281912
LIPID MAPS ID:	LMFA03010005
CHEBI ID:	15545
HMDB ID:	HMDB0002656
KEGG ID:	C04685
Chemspider ID:	4445196
METLIN ID:	407
Plant Metabolite Hub(Pmhub):	MS000000969

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	13
van der Waals Molecular volume:	366.80 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	4.57
Molar Refractivity:	96.27
Fraction sp3 Carbons:	0.70
sp3 Carbons:	14

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