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	LMFA02040053
Common Name	(9S,13R,16R)-d10-12-PhytoF[12S,15S]
Systematic Name	(S,E)-9-hydroxy-11-((2S,3R,5S)-3-hydroxy-5-((R)-1-hydroxypropyl) tetrahydrofuran-2-yl)undec-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	BHWUKOCNOLCGLB-IEEZOGEBSA-N
InChI	1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)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-/m0/s1
SMILES	CC[C@@H](O)[C@@H]1C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCCCCC(O)=O)O1
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