In-Silico Structure Database (LMISSD)
Common Name
PA(P-16:0/18:3(9Z,12Z,15Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10030014
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
654.462443
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
1-(1Z-alkenyl),2-acylglycerophosphates [GP1003]
String Representations
InChiKey (Click to copy)
HVMRXISGJIJCIF-YTGNGJBXSA-N
InChi (Click to copy)
InChI=1S/C37H67O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,31,33,36H,3-4,6,8-10,12,14-16,18,20-30,32,34-35H2,1-2H3,(H2,39,40,41)/b7-5-,13-11-,19-17-,33-31-/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
0
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
716.82
Topological Polar Surface Area
102.29
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
12.42
Molar Refractivity
189.14