In-Silico Structure Database (LMISSD)
Common Name
(9R,13R,16R)-d10-12-PhytoF[12R,15R]
Systematic Name
(R,E)-9-hydroxy-11-((2R,3R,5R)-3-hydroxy-5-((R)-1-hydroxypropyl)tetrahydrofuran-2-yl)undec-10-enoic acid
LM ID
LMFA02040040
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
344.219890
Formula
Main
Classification
Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Phytofurans [FA0204]
String Representations
InChiKey (Click to copy)
BHWUKOCNOLCGLB-PCYDWSPDSA-N
InChi (Click to copy)
1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16-,17-/m1/s1
SMILES (Click to copy)
CC[C@@H](O)[C@H]1C[C@@H](O)[C@@H](/C=C/[C@H](O)CCCCCCCC(O)=O)O1
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
355.06
Topological Polar Surface Area
109.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
3.44
Molar Refractivity
93.24