Structure database (LMSD)

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LM IDLMFA01040039
Common Namemethyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate
Systematic Namemethyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate
Synonyms-
Exact Mass
324.2301 (neutral)    Calculate m/z:
FormulaC19H32O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroperoxy fatty acids [FA0104]
Alternative ClassesUnsaturated fatty acids[FA0103], Octadecanoids[FA02]
AbbrevFA 19:3;O2
LIPIDBANK IDDFA8055
PubChem CID5282874
InChIKeyGSDDTQBCPWWRBN-GWENILSLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H32O4/c1-3-15-18(23-21)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)22-2/h3,5,7,11,13,15,18,21H,4,6,8-10,12,14,16-17H2,1-2H3/b7-5-,13-11-,15-3+
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SMILES
C(CCCCCCC(=O)OC)/C=C\C/C=C\CC(OO)/C=C/C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
361.86Topological Polar
Surface Area
55.76Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP5.67Molar
Refractivity
94.54