Structure database (LMSD)

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LM IDLMFA01040044
Common Namemethyl 9,12-dihydroperoxy-10E,13E,15Z-octadecatrienoate
Systematic Namemethyl 9,12-dihydroperoxy-10E,13E,15Z-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 IDDFA8060
PubChem CID5282879
InChIKeyGIYLADJCFNKDBC-SWPGUSFKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H32O6/c1-3-4-5-9-12-17(24-21)15-16-18(25-22)13-10-7-6-8-11-14-19(20)23-2/h4-5,9,12,15-18,21-22H,3,6-8,10-11,13-14H2,1-2H3/b5-4-,12-9+,16-15+
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SMILES
C(=C/C(OO)/C=C/C=C\CC)\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