Structure database (LMSD)

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LM IDLMFA01040050
Common Namemethyl 9,15-dihydroperoxy-10E,12Z,16E-octadecatrienoate
Systematic Namemethyl 9,15-dihydroperoxy-10E,12Z,16E-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 IDDFA8066
PubChem CID5282885
InChIKeyUITLMMCUHHCJIE-VAMYCPJWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H32O6/c1-3-12-17(24-21)13-9-7-10-15-18(25-22)14-8-5-4-6-11-16-19(20)23-2/h3,7,9-10,12,15,17-18,21-22H,4-6,8,11,13-14,16H2,1-2H3/b9-7-,12-3+,15-10+
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SMILES
C(=C/C=C\CC(OO)/C=C/C)\C(OO)CCCCCCCC(=O)OC
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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