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	LMFA02030002
Common Name	9-F1-PhytoP
Systematic Name	(E)-11-(2-ethyl-3,5-dihydroxycyclopentyl)-9-hydroxyundec-10-enoic acid
Synonyms	-
Exact Mass	328.2250 (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	C18H32O5
Category	Fatty Acyls [FA]
Main Class	Octadecanoids [FA02]
Sub Class	Phytoprostanes [FA0203]
Alternative Classes	Unsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem Compound ID (CID)	126457306
InChIKey	GKBLNJXQDMHILB-ZHACJKMWSA-N
InChI	InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)2 3/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+
SMILES	CCC1C(/C=C/C(O)CCCCCCCC(O)=O)C(O)CC1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 23 Rings 1 Aromatic Rings 0 Rotatable Bonds 11   van der Waals Molecular Volume 346.27 Topological Polar Surface Area 97.99 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 5   logP 3.35 Molar Refractivity 90.54