In-Silico Structure Database (LMISSD)
Common Name
PG(12:0/18:3(9Z,12Z,15Z))
Systematic Name
1-dodecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010055
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
688.431538
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
JNPGPOUUYSKGFG-LEOPJKEOSA-N
InChi (Click to copy)
InChI=1S/C36H65O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,33-34,37-38H,3-4,6,8-10,12,14,17-32H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-/t33-,34+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
0
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
725.89
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
10.32
Molar Refractivity
189.62