In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03110128
Common Nameent-8-epi-15-D2c-IsoP
Systematic Name11-oxo-9R,15R-dihydroxy-5Z,13E-prostadienoic acid-cyclo[8R,12R]
Synonyms(9R,15R)-15-D2-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)35020603
InChIKeyBHMBVRSPMRCCGG-OBHBYKKGSA-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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15
-,16-,17-,18-/m1/s1
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)=O)[C@H](O)CC1=O
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