Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01040028
Common Name5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid
Systematic Name5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid
Synonyms-
Exact Mass
354.2042 (neutral)    Calculate m/z:
FormulaC19H30O6
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroperoxy fatty acids [FA0104]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 19:4;O4
LIPIDBANK IDDFA8090
PubChem CID5282868
InChIKeyRMDWPORTSLRMPB-SDHWVOLWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H30O6/c1-2-3-4-5-6-7-10-15-16(18-13-17(15)24-25-18)12-14(23-22)9-8-11-19(20)21/h6-7,12,14-15,17-18,22H,2-5,8-11,13H2,1H3,(H,20,21)/b7-6+,16-12-
Click to highlight InChI
SMILES
C1(/C(C/C=C/CCCCC)C2OOC/1C2)=C\C(OO)CCCC(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings2Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
357.36Topological Polar
Surface Area
89.36Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.30Molar
Refractivity
94.22