Structure database (LMSD)

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LM IDLMFA02000115
Common Name11S-HpODE
Systematic Name11S-hydroperoxy-9Z,12Z-octadecadienoic acid
Synonyms(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid; 11-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 CID5281026
KEGG IDC07338
HMDB IDHMDB0062281
CHEBI ID15657
InChIKeyPLWDMWAXENHPLY-PDBSFCERSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1
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SMILES
OC(=O)CCCCCCC/C=C\[C@@H](OO)/C=C\CCCCC
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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