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	LMFA03110048
Common Name	12-F2c-IsoP
Systematic Name	6S,8R,12S-trihydroxy-10E,14Z-prostadienoic acid-cyclo[5R,9S]
Synonyms	(6S,8R,12S)-12-F2-IsoP[5R,9S]
Exact Mass	354.2406 (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	C20H34O5
Category	Fatty Acyls [FA]
Main Class	Eicosanoids [FA03]
Sub Class	Isoprostanes [FA0311]
Alternative Classes	Unsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem Compound ID (CID)	52921945
InChIKey	ZOCFIYOANZRNDX-XFYWFNBGSA-N
InChI	InChI=1S/C20H34O5/c1-2-3-4-5-6-7-9-15(21)12-13-17-16(10-8-11-20(24)25)18(22)14-1 9(17)23/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16 +,17-,18-,19+/m0/s1
SMILES	CCCCC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@H](CCCC(O)=O)[C@H](O)C[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 25 Rings 1 Aromatic Rings 0 Rotatable Bonds 12   van der Waals Molecular Volume 378.23 Topological Polar Surface Area 97.99 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 5   logP 3.90 Molar Refractivity 99.68