In-Silico Structure Database (LMISSD)
Common Name
PA(22:0/21:0)
Systematic Name
1-docosanoyl-2-heneicosanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010720
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
802.645158
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
GBTXLWIEBYUAPO-USYZEHPZSA-N
InChi (Click to copy)
InChI=1S/C46H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51)54-46(48)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h44H,3-43H2,1-2H3,(H2,49,50,51)/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
889.23
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
16.00
Molar Refractivity
231.46