Structure database (LMSD)

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LM IDLMFA01040061
Common Namemethyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate
Systematic Namemethyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate
Synonyms-
Exact Mass
414.2254 (neutral)    Calculate m/z:
FormulaC21H34O8
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroperoxy fatty acids [FA0104]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 21:4;O6
LIPIDBANK IDDFA8094
PubChem CID5282894
InChIKeyOBEKWAFMLDTVLC-MFDVASPDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H34O8/c1-3-4-5-6-7-8-9-11-16-14-18(27-26-16)20-15-19(28-29-20)17(25-23)12-10-13-21(22)24-2/h7-9,11,16-20,23H,3-6,10,12-15H2,1-2H3/b8-7+,11-9+
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SMILES
C1C(OOC1C1OOC(C(OO)CCCC(=O)OC)C1)/C=C/C=C/CCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings2Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
409.54Topological Polar
Surface Area
100.96Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
8
 logP5.66Molar
Refractivity
106.94