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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02000024
Common Name9S-HOTrE
Systematic Name9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid
Synonyms9-HOTrE
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 18:3;O
PubChem CID6439873
KEGG IDC16326
CHEBI ID80447
CAYMAN ID39420
InChIKeyRIGGEAZDTKMXSI-MEBVTJQTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1
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SMILES
C(CCCCCCC[C@H](O)/C=C/C=C\C/C=C\CC)(=O)O
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.92Molar
Refractivity
88.80