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	LMFA03110124
Common Name	15-epi-15-E2c-IsoP
Systematic Name	9-oxo-11R,15R-dihydroxy-5Z,13E-prostadienoic acid-cyclo[8R,12S]
Synonyms	(11R,15R)-15-E2-IsoP[8R,12S]
Exact Mass	352.2250 (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	C20H32O5
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)	53477468
InChIKey	XEYBRNLFEZDVAW-KYTOGMRYSA-N
InChI	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-2 0(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/ t15-,16-,17+,19-/m1/s1
SMILES	CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](C/C=C\CCCC(O)=O)C(=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 375.59 Topological Polar Surface Area 94.83 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 5   logP 3.82 Molar Refractivity 98.17