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	LMFA02040015
Common Name	(9R,12S,15R)-d10-13-PhytoF[13S,16R]
Systematic Name	(9R,12S,E)-12-((2S,4R,5R)-5-ethyl-4-hydroxytetrahydrofuran-2-yl)-9,12- dihydroxydodec-10-enoic acid
Synonyms	-
Exact Mass	344.2199 (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	C18H32O6
Category	Fatty Acyls [FA]
Main Class	Octadecanoids [FA02]
Sub Class	Phytofurans [FA0204]
PubChem Compound ID (CID)	-
InChIKey	LWIIWULNZCFOCA-GQJJRBOXSA-N
InChI	1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h 10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16-,17+/m1/s1
SMILES	CC[C@@H]1O[C@H](C[C@@H]1O)[C@H](O)/C=C/[C@@H](O)CCCCCCCC(O)=O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 24 Rings 1 Aromatic Rings 0 Rotatable Bonds 12   van der Waals Molecular Volume 355.06 Topological Polar Surface Area 109.29 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 6   logP 3.44 Molar Refractivity 93.24