Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03120044
Common Namepunaglandin 7
Systematic Namemethyl 7S-acetoxy-9-oxo-10-chloro-12S-hydroxy-5Z,10E,14Z,17Z-prostatetraenoate-
cyclo[8R,12S]
Synonyms-
Exact Mass
438.1809 (neutral)    Calculate m/z:
FormulaC23H31ClO6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Halogenated fatty acids[FA0109], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDXPR8032
PubChem CID5283259
InChIKeyNIDLGDABFKVBNX-HTGIGNFXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H31ClO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)
13-10-9-11-14-20(26)29-3/h5-6,8,10,12-13,16,19,21,28H,4,7,9,11,14-15H2,1-3H3/b6-
5-,12-8-,13-10-/t19-,21-,23+/m0/s1
SMILES[C@@]1(O)(C/C=C\C/C=C\CC)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)/C=C\CCCC(=O)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings1Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
443.57Topological Polar
Surface Area
89.90Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP4.75Molar
Refractivity
116.77