Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010035
Common NamePGA2
Systematic Name9-oxo-15S-hydroxy-5Z,10Z,13E-prostatrienoic acid
SynonymsProstaglandin A2
Exact Mass
334.2144 (neutral)    Calculate m/z:
FormulaC20H30O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1001
PubChem CID5280880
KEGG IDC05953
HMDB IDHMDB0002752
CHEBI ID27820
CAYMAN ID10007199
InChIKeyMYHXHCUNDDAEOZ-FOSBLDSVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(2
3)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
SMILES[C@H]1(/C=C/[C@@H](O)CCCCC)C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
364.16Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.34Molar
Refractivity
96.17