In-Silico Structure Database (LMISSD)
Common Name
PA(19:0/20:3(8Z,11Z,14Z))
Systematic Name
1-nonadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010469
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
740.535608
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
ZWWATKBBSHGAMK-PDOLCJIWSA-N
InChi (Click to copy)
InChI=1S/C42H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,40H,3-10,12,14-16,18,20-22,24,26-39H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-,25-23-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
812.11
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
13.77
Molar Refractivity
212.71