Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03050013
Common Namemethyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoate
Systematic Namemethyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoate
Synonyms-
Exact Mass
414.2254 (neutral)    Calculate m/z:
FormulaC21H34O8
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 21:4;O6
LIPIDBANK IDDFA8092
PubChem CID5283150
InChIKeyPHFOFPDSQPMIQP-XUZYXDFQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H34O8/c1-3-4-8-11-17(26-23)14-15-19(27-24)20-16-18(28-29-20)12-9-6-5-7-10-13-21(22)25-2/h5-6,9,12,14-15,17-20,23-24H,3-4,7-8,10-11,13,16H2,1-2H3/b6-5+,12-9+,15-14+
Click to highlight InChI
SMILES
C1C(OOC1/C=C/C=C/CCCC(=O)OC)C(OO)/C=C/C(OO)CCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings1Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
419.26Topological Polar
Surface Area
107.82Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP5.87Molar
Refractivity
108.57