In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010437
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
681.436957
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
KKYYCRKKXHZGCD-BBKKEFMFSA-N
InChi (Click to copy)
InChI=1S/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35H,3-4,6,8-9,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/b7-5-,12-10-,13-11-,17-16-,22-20-/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
0
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
731.33
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
10.97
Molar Refractivity
194.11