In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA04020008
Common Name	δ18-13-NeuroF
Systematic Name	(4Z,7Z,10Z)-12-(5-((E)-1,4-dihydroxyhex-2-en-1-yl)-3-hydroxytetrahydrofuran-2- yl)dodeca-4,7,10-trienoic acid
Synonyms	-
Exact Mass	394.2355 (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	C22H34O6
Category	Fatty Acyls [FA]
Main Class	Docosanoids [FA04]
Sub Class	Neurofurans [FA0402]
Alternative Classes	Unsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem Compound ID (CID)	44188834
InChIKey	WDTITJNJJBBXNE-KBUBQVDUSA-N
InChI	InChI=1S/C22H34O6/c1-2-17(23)14-15-18(24)21-16-19(25)20(28-21)12-10-8-6-4-3-5-7- 9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4- 3-,9-7-,10-8-,15-14+
SMILES	CCC(O)/C=C/C(O)C1CC(O)C(C/C=CC/C=CC/C=CCCC(O)=O)O1
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 28 Rings 1 Aromatic Rings 0 Rotatable Bonds 13   van der Waals Molecular Volume 416.34 Topological Polar Surface Area 109.29 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 6   logP 4.33 Molar Refractivity 111.43