Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07040156
Common Name15,16-dihydrosacrolide A
Systematic Name12-oxo-9R-hydroxy-10E-octadecen-13R-olide
Synonyms(10R,11E,14R)-10-hydroxy-14-pentyl-1-oxacyclotetradec-11-ene-2,13-dione
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassLactones [FA0704]
AbbrevFA 18:3;O2
PubChem CID132571558
InChIKeyJJQOCZNUTZIGAX-RCKIBTJTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O4/c1-2-3-7-11-17-16(20)14-13-15(19)10-8-5-4-6-9-12-18(21)22-17/h13-15,17,19H,2-12H2,1H3/b14-13+/t15-,17-/m1/s1
Click to highlight InChI
SMILES
C1CCCCCC(=O)O[C@H](CCCCC)C(=O)C=C[C@H](O)C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic RingsRotatable Bonds4
 van der Waals
Molecular Volume
334.84Topological Polar
Surface Area
65.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.28Molar
Refractivity
87.52