Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03050002
Common Name12S-HHTrE
Systematic Name12S-hydroxy-5Z,8E,10E-heptadecatrienoic acid
Synonyms12-HHTrE; 12-HHT
Exact Mass
280.2038 (neutral)    Calculate m/z:
FormulaC17H28O3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
LIPIDBANK IDDFA8145
PubChem CID5283141
HMDB IDHMDB0012535
CAYMAN ID34590
InChIKeyKUKJHGXXZWHSBG-WBGSEQOASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14
,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
SMILESC(=C/C/C=C/C=C/[C@@H](O)CCCCC)/CCCC(=O)O
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
318.47Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.53Molar
Refractivity
84.18