In-Silico Structure database (LMISSD)

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LM IDLMFA03110115
Common Nameent-8-epi-15-E2c-IsoP
Systematic Name9-oxo-11S,15R-dihydroxy-5Z,13E-prostadienoic acid-cyclo[8R,12R]
Synonyms(11S,15R)-15-E2-IsoP[8R,12R]
Exact Mass
352.2250 (neutral)    Calculate m/z:
FormulaC20H32O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsoprostanes [FA0311]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem Compound ID (CID)26436117
InChIKeyXEYBRNLFEZDVAW-SODXPYFYSA-N
InChIInChI=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
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)=O)C(=O)C[C@@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
375.59Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.82Molar
Refractivity
98.17