In-Silico Structure Database (LMISSD)
Common Name
PG(P-18:0/16:1(9Z))
Systematic Name
1-(1Z-octadecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030035
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
732.530523
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
String Representations
InChiKey (Click to copy)
NDCZJFXICGZLDW-UASHZNPKSA-N
InChi (Click to copy)
InChI=1S/C40H77O9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-46-36-39(37-48-50(44,45)47-35-38(42)34-41)49-40(43)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,33,38-39,41-42H,3-13,15,17-30,32,34-37H2,1-2H3,(H,44,45)/b16-14-,33-31-/t38-,39+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
791.58
Topological Polar Surface Area
131.75
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
12.93
Molar Refractivity
207.79