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	LMFA02030059
Common Name	16-A1-PhytoP
Systematic Name	8-((1S,2S)-2-((S,E)-3-hydroxypent-1-en-1-yl)-5-oxocyclopent-3-en-1-yl)octanoic acid
Synonyms	(16S)-16-A1-PhytoP[9S,13R]
Exact Mass	308.1988 (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	C18H28O4
Category	Fatty Acyls [FA]
Main Class	Octadecanoids [FA02]
Sub Class	Phytoprostanes [FA0203]
PubChem Compound ID (CID)	-
InChIKey	OXXJZDJLYSMGIQ-IQDGFBTQSA-N
InChI	1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16, 19H,2-9H2,1H3,(H,21,22)/b12-10+/t14-,15-,16-/m0/s1
SMILES	CC[C@@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1CCCCCCCC(O)=O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 22 Rings 1 Aromatic Rings 0 Rotatable Bonds 11   van der Waals Molecular Volume 332.20 Topological Polar Surface Area 74.60 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 4   logP 3.79 Molar Refractivity 87.03