Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA03060085
Common Name	11-HETE
Systematic Name	11-hydroxy-5Z,8Z,12E,14Z-eicosatetraenoic acid
Synonyms	-
Exact Mass	320.2351 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C20H32O3
Category	Fatty Acyls [FA]
Main Class	Eicosanoids [FA03]
Sub Class	Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Alternative Classes	Unsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID	14123410
CAYMAN ID	34500
InChIKey	GCZRCCHPLVMMJE-RLZWZWKOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h 6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16 -13+
SMILES	C(O)(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCCC
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 23 Rings 0 Aromatic Rings 0 Rotatable Bonds 14   van der Waals Molecular Volume 367.73 Topological Polar Surface Area 57.53 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 3   logP 5.47 Molar Refractivity 97.94