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	LMFA02030027
Common Name	16-L1-PhytoP
Systematic Name	8-((1R,2S)-2-((S,E)-3-hydroxypent-1-en-1-yl)-3-oxocyclopentyl)octanoic acid
Synonyms	(16S)-16-L1-PhytoP[9R,13S]
Exact Mass	310.2144 (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	C18H30O4
Category	Fatty Acyls [FA]
Main Class	Octadecanoids [FA02]
Sub Class	Phytoprostanes [FA0203]
PubChem Compound ID (CID)	-
InChIKey	PKRZLEANFJWLEJ-PHMYGAEPSA-N
InChI	1S/C18H30O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h11-12, 14-16,19H,2-10,13H2,1H3,(H,21,22)/b12-11+/t14-,15+,16-/m1/s1
SMILES	CC[C@@H](O)/C=C/[C@H]1[C@@H](CCCCCCCC(O)=O)CCC1=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 334.84 Topological Polar Surface Area 74.60 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 4   logP 4.01 Molar Refractivity 87.13