In-Silico Structure Database (LMISSD)
Common Name
16-epi-16-D1c-PhytoP
Systematic Name
8-((1R,2S,5S)-5-hydroxy-2-((R,E)-3-hydroxypent-1-en-1-yl)-3-oxocyclopentyl)octanoic acid
LM ID
LMFA02030038
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
326.209325
Formula
Main
Classification
Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Phytoprostanes [FA0203]
String Representations
InChiKey (Click to copy)
MUKVIZSNYWHGCM-ZOWXXZPRSA-N
InChi (Click to copy)
1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+/m1/s1
SMILES (Click to copy)
CC[C@@H](O)/C=C/[C@H]1[C@@H](CCCCCCCC(O)=O)[C@@H](O)CC1=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
1
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
343.63
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.27
Molar Refractivity
89.03