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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010012
Common Name6-keto PGE1
Systematic Name6,9-dioxo-11R,15S-dihydroxy-13E-prostenoic acid
Synonyms6-keto Prostaglandin E1
Exact Mass
368.2199 (neutral)    Calculate m/z:
FormulaC20H32O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
AbbrevFA 20:4;O4
LIPIDBANK IDXPR1430
PubChem CID5280889
KEGG IDC05962
HMDB IDHMDB0004241
CHEBI ID28269
CAYMAN ID10007210
InChIKeyROUDCKODIMKLNO-CTBSXBMHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1
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SMILES
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
384.38Topological Polar
Surface Area
111.90Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.23Molar
Refractivity
98.65