Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03120020
Common Namesodium 4R,12S-dihydroxy-9-oxo-5E,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]
Systematic Namesodium 4R,12S-dihydroxy-9-oxo-5E,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms-
Exact Mass
370.1756 (neutral)    Calculate m/z:
FormulaC20H27NaO5
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]
LIPIDBANK IDXPR8039
PubChem CID23703457
InChIKeyICZJDNWGJZIQSG-CKLOKKQLSA-M  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H28O5.Na/c1-2-3-4-5-6-7-14-20(25)15-13-18(22)17(20)10-8-9-16(21)11-1
2-19(23)24;/h6-10,13,15-16,21,25H,2-5,11-12,14H2,1H3,(H,23,24);/q;+1/p-1/b7-6-,9
-8+,17-10+;/t16-,20-;/m0./s1
SMILES[C@]1(O)(C/C=C\CCCCC)C=CC(=O)/C/1=C\C=C\[C@H](O)CCC([O-])=O.[Na+]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
368.99Topological Polar
Surface Area
97.66Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP2.33Molar
Refractivity
96.18