In-Silico Structure Database (LMISSD)
Common Name
PG(13:0/18:3(9Z,12Z,15Z))
Systematic Name
1-tridecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010080
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
702.447188
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
PGXYDNHFGCEACU-CWADQFKCSA-N
InChi (Click to copy)
InChI=1S/C37H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35,38-39H,3-4,6,8-10,12,14-15,18-33H2,1-2H3,(H,42,43)/b7-5-,13-11-,17-16-/t34-,35+/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(CCCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
0
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
743.19
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
10.71
Molar Refractivity
194.23