In-Silico Structure Database (LMISSD)
Common Name
PG(18:3(9Z,12Z,15Z)/15:0)
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-pentadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010401
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
730.478488
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
LWWZIFWITIZGBC-PZLOIPQWSA-N
InChi (Click to copy)
InChI=1S/C39H71O10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37,40-41H,3-4,6,8-10,12,14-16,19-35H2,1-2H3,(H,44,45)/b7-5-,13-11-,18-17-/t36-,37+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
777.79
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
11.49
Molar Refractivity
203.47