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	LMFA04020002
Common Name	δ9-4-NeuroF
Systematic Name	3-(5-((2E,6Z,9Z,12Z)-1,4-dihydroxypentadeca-2,6,9,12-tetraen-1-yl)-3- hydroxytetrahydrofuran-2-yl)propanoic 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)	44189001
InChIKey	YAWXQASCPGBUSW-XNZIDJMMSA-N
InChI	InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18(24)21-16-19(25)20(28-2 1)14-15-22(26)27/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27) /b4-3-,7-6-,10-9-,13-12+
SMILES	CC/C=CC/C=CC/C=CCC(O)/C=C/C(O)C1CC(O)C(CCC(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