Structure database (LMSD)

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LM IDLMFA03120012
Common Name10,11-epoxy-chlorovulone I
Systematic Namemethyl 9-oxo-10R-chloro-10,11S-epoxy-12S-hydroxy-5Z,7E13Z-prostatrienoate-
cyclo[8,12]
Synonyms-
Exact Mass
396.1704 (neutral)    Calculate m/z:
FormulaC21H29ClO5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Epoxy fatty acids[FA0107], Halogenated fatty acids[FA0109]
LIPIDBANK IDXPR8012
PubChem CID5283226
InChIKeyVQTGQBDTRZNQSB-ZKVKOFCJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H29ClO5/c1-3-4-5-6-9-12-15-20(25)16(18(24)21(22)19(20)27-21)13-10-7-
8-11-14-17(23)26-2/h7,9-10,12-13,19,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,16-1
3-/t19-,20-,21+/m0/s1
SMILES[C@@]1(O)(C/C=C\CCCCC)[C@@H]2O[C@]2(Cl)C(=O)/C/1=C/C=C\CCCC(=O)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings2Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
393.10Topological Polar
Surface Area
76.13Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP4.85Molar
Refractivity
105.94