Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01040030
Common Name15S-HpEDE
Systematic Name15S-hydroperoxy-11Z,13E-eicosadienoic acid
Synonyms-
Exact Mass
340.2614 (neutral)    Calculate m/z:
FormulaC20H36O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroperoxy fatty acids [FA0104]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 20:2;O2
LIPIDBANK IDDFA8147
PubChem CID5282869
CHEBI ID144843
InChIKeyKEXNVBSLXJLOPR-XMSPSUPSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/b11-9-,17-14+/t19-/m0/s1
Click to highlight InChI
SMILES
C(/C=C\C=C\[C@@H](OO)CCCCC)CCCCCCCCC(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
381.80Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP6.59Molar
Refractivity
99.49