Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2491
Common Name:	D17, 6-keto PGF1a
Systematic Name:	6-oxo-9S,11R,15S-trihydroxy-13E,17Z-prostadienoic acid
RefMet Name:	Delta-17-6-keto-PGF1alpha
Synonyms:	D17, 6-keto Prostaglandin F1a [PubChem Synonyms]
Exact Mass:	368.2199 (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:	C20H32O6
InChIKey:	HFKNJQYMAGMXTR-CAPHXMBKSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CC/C=CC[C@@H](/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@H](C[C@H]1O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283117
LIPID MAPS ID:	LMFA03010149
CHEBI ID:	157745

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	384.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	115.06 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	3.08
Molar Refractivity:	100.07
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