Structure database (LMSD)

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LM IDLMFA03120011
Common Namechlorovulone IV
Systematic Namemethyl 9-oxo-10-chloro-12R-hydroxy-5Z,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms-
Exact Mass
380.1754 (neutral)    Calculate m/z:
FormulaC21H29ClO4
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 IDXPR8011
PubChem CID5283225
InChIKeyCTIZPKYMYVPNGA-RAUOOXNLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H29ClO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-1
4-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,17-13+/t21
-/m1/s1
SMILES[C@@]1(O)(C/C=C\CCCCC)C=C(Cl)C(=O)/C/1=C\C=C/CCCC(=O)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
394.03Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP5.06Molar
Refractivity
105.39