Structure database (LMSD)

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LM IDLMFA01040046
Common Namemethyl 13,16-dihydroperoxy-9Z,11E,14E-octadecatrienoate
Systematic Namemethyl 13,16-dihydroperoxy-9Z,11E,14E-octadecatrienoate
Synonyms-
Exact Mass
356.2199 (neutral)    Calculate m/z:
FormulaC19H32O6
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroperoxy fatty acids [FA0104]
Alternative ClassesUnsaturated fatty acids[FA0103], Octadecanoids[FA02]
AbbrevFA 19:3;O4
LIPIDBANK IDDFA8062
PubChem CID5282881
InChIKeyVLSAMZWSXZHGGX-QWMFKHGWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H32O6/c1-3-17(24-21)15-16-18(25-22)13-11-9-7-5-4-6-8-10-12-14-19(20)23-2/h7,9,11,13,15-18,21-22H,3-6,8,10,12,14H2,1-2H3/b9-7-,13-11+,16-15+
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SMILES
C(CCCCCCC(=O)OC)/C=C\C=C\C(OO)/C=C/C(OO)CC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
379.44Topological Polar
Surface Area
85.22Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.60Molar
Refractivity
97.80