Structure database (LMSD)

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LM IDLMFA01040054
Common Namemethyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate
Systematic Namemethyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate
Synonyms-
Exact Mass
396.2512 (neutral)    Calculate m/z:
FormulaC22H36O6
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroperoxy fatty acids [FA0104]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 22:4;O4
LIPIDBANK IDDFA8070
PubChem CID5282889
InChIKeySGTSZTLPOBUMKG-CXQIITPCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H36O6/c1-3-17(26-24)14-15-19-18(20-16-21(19)28-27-20)12-10-8-6-4-5-7-9-11-13-22(23)25-2/h10,12,14-15,17-21,24H,3-9,11,13,16H2,1-2H3/b12-10+,15-14+
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SMILES
C1(/C=C/CCCCCCCCC(OC)=O)C2OOC(C2)C1/C=C/C(OO)CC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings2Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
409.26Topological Polar
Surface Area
78.36Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP6.03Molar
Refractivity
107.77