LIPID MAPS® Maintenance
Routine maintanance of the LIPID MAPS® web systems is scheduled for Friday 25th September, 2020.
LIPID MAPS® services will be 'at risk' all day. We apologise for any inconvenience this may cause.

Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02000012
Common Name9S-HpODE
Systematic Name9S-hydroperoxy-10E,12Z-octadecadienoic acid
Synonyms9-HpODE
Exact Mass
312.2301 (neutral)    Calculate m/z:
FormulaC18H32O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 18:2;O2
PubChem CID9548877
KEGG IDC14827
HMDB IDHMDB0062434
CHEBI ID34498
SWISSLIPIDS IDSLM:000000934
InChIKeyJGUNZIWGNMQSBM-UINYOVNOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1
Click to highlight InChI
SMILES
C(CCCCCCC[C@H](OO)/C=C/C=C\CCCCC)(=O)O
Click to highlight SMILES
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
347.20Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.81Molar
Refractivity
90.25