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	LMFA03130008
Common Name	δ6-8-IsoF
Systematic Name	(E)-5-hydroxy-7-(3-hydroxy-5-((Z)-1-hydroxynon-3-en-1-yl)tetrahydrofuran-2-yl) hept-6-enoic acid
Synonyms	-
Exact Mass	370.2355 (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	C20H34O6
Category	Fatty Acyls [FA]
Main Class	Eicosanoids [FA03]
Sub Class	Isofurans [FA0313]
Alternative Classes	Unsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem Compound ID (CID)	126457325
InChIKey	QRMQABQGUWKAKA-NQFDUOLLSA-N
InChI	InChI=1S/C20H34O6/c1-2-3-4-5-6-7-10-16(22)19-14-17(23)18(26-19)13-12-15(21)9-8-1 1-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+
SMILES	CCCCC/C=CCC(O)C1CC(O)C(/C=C/C(O)CCCC(O)=O)O1
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 26 Rings 1 Aromatic Rings 0 Rotatable Bonds 13   van der Waals Molecular Volume 387.02 Topological Polar Surface Area 109.29 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 6   logP 4.00 Molar Refractivity 102.38