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	LMFA02030044
Common Name	9-epi-9-E1t-PhytoP
Systematic Name	(R,E)-11-((1S,2R,3R)-2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10- enoic acid
Synonyms	(9R,15R)-9-E1-PhytoP[12S,16R]
Exact Mass	326.2093 (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	C18H30O5
Category	Fatty Acyls [FA]
Main Class	Octadecanoids [FA02]
Sub Class	Phytoprostanes [FA0203]
PubChem Compound ID (CID)	-
InChIKey	HPKXZPJOBRJOHF-QIGSULPKSA-N
InChI	1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10- 11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-/m1/s1
SMILES	CC[C@@H]1[C@H](/C=C/[C@H](O)CCCCCCCC(O)=O)C(=O)C[C@H]1O
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 343.63 Topological Polar Surface Area 94.83 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 5   logP 3.27 Molar Refractivity 89.03