Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03120020
Common Name4R,12S-dihydroxy-9-oxo-5E,7Z,10Z,14Z-prostatetraenoic acid-cyclo[8,12]
Systematic Name4R,12S-dihydroxy-9-oxo-5E,7Z,10Z,14Z-prostatetraenoic acid-cyclo[8,12]
Synonyms-
Exact Mass
348.1937 (neutral)    Calculate m/z:
FormulaC20H28O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
AbbrevFA 20:6;O3
LIPIDBANK IDXPR8039
PubChem CID5283236
InChIKeyMEOINZQEJRNAIG-PBMUXNFTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H28O5/c1-2-3-4-5-6-7-14-20(25)15-13-18(22)17(20)10-8-9-16(21)11-12-19(23)24/h6-10,13,15-16,21,25H,2-5,11-12,14H2,1H3,(H,23,24)/b7-6-,9-8+,17-10+/t16-,20-/m0/s1
Click to highlight InChI
SMILES
[C@]1(O)(C/C=C\CCCCC)C=CC(=O)/C/1=C\C=C\[C@H](O)CCC(O)=O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
370.31Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.66Molar
Refractivity
98.12