In-Silico Structure Database (LMISSD)
Common Name
PG(22:2(13Z,16Z)/12:0)
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010756
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
746.509788
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
QKANXKKNMPVBPB-LNRJLOBGSA-N
InChi (Click to copy)
InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,37-38,41-42H,3-10,12,14,17-36H2,1-2H3,(H,45,46)/b13-11-,16-15-/t37-,38+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
797.73
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.11
Molar Refractivity
208.18