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	LMFA03110114
Common Name	8-epi-15-J2-IsoP
Systematic Name	11-oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid-cyclo[8R,12S]
Synonyms	(15S)-15-J2-IsoP[8R,12S]
Exact Mass	334.2144 (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	C20H30O4
Category	Fatty Acyls [FA]
Main Class	Eicosanoids [FA03]
Sub Class	Isoprostanes [FA0311]
Alternative Classes	Unsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem Compound ID (CID)	53477467
InChIKey	UQOQENZZLBSFKO-FZTCNJBPSA-N
InChI	InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(2 3)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17+,18+/m1/s1
SMILES	CCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)=O)C=CC1=O
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 364.16 Topological Polar Surface Area 74.60 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 4   logP 4.34 Molar Refractivity 96.17