In-Silico Structure Database (LMISSD)
Common Name
PA(21:0/22:0)
Systematic Name
1-heneicosanoyl-2-docosanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010697
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)
KRGWSOUULNOMCY-USYZEHPZSA-N
InChi (Click to copy)
InChI=1S/C46H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44H,3-43H2,1-2H3,(H2,49,50,51)/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=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