In-Silico Structure Database (LMISSD)
Common Name
PG(22:2(13Z,16Z)/19:0)
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-nonadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010773
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
844.619338
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
OTONGCMNASIXBE-NQTRGSPBSA-N
InChi (Click to copy)
InChI=1S/C47H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,44-45,48-49H,3-10,12,14-16,18,20-43H2,1-2H3,(H,52,53)/b13-11-,19-17-/t44-,45+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
0
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
918.83
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.84
Molar Refractivity
240.50