In-Silico Structure Database (LMISSD)
Common Name
PA(16:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-hexadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010970
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
724.504308
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
SHOGMOAASUZARG-PJFZBGSQSA-N
InChi (Click to copy)
InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,39H,3-10,12,14-16,19,22-23,25,27-38H2,1-2H3,(H2,44,45,46)/b13-11-,18-17-,21-20-,26-24-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
792.17
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
13.15
Molar Refractivity
208.00