Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03050014
Common Namemethyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate
Systematic Namemethyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-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 IDDFA8093
PubChem CID5283151
InChIKeyAWZPWRYFAAHRSV-NABOWOGOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H34O8/c1-3-4-7-11-17(26-23)12-8-5-6-9-13-18-16-20(29-28-18)19(27-24)14-10-15-21(22)25-2/h5-6,8-9,12-13,17-20,23-24H,3-4,7,10-11,14-16H2,1-2H3/b6-5+,12-8+,13-9+
Click to highlight InChI
SMILES
C(/C=C/C=C/C(OO)CCCCC)=C\C1OOC(C(OO)CCCC(=O)OC)C1
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