Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02000051
Common Name13S-HOTrE
Systematic Name13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid
Synonyms13-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]
PubChem CID16061072
HMDB IDHMDB10203
CAYMAN ID39620
InChIKeyKLLGGGQNRTVBSU-FQSPHKRJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,
11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s
1
SMILESC(CCCCCCC/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O
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