In-Silico Structure Database (LMISSD)
Common Name
PG(14:1(9Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010122
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
714.447188
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
JBJIKYSHIYHLHU-XXLHYZDHSA-N
InChi (Click to copy)
InChI=1S/C38H67O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,20,22,35-36,39-40H,3-9,14-15,18-19,21,23-34H2,1-2H3,(H,43,44)/b12-10-,13-11-,17-16-,22-20-/t35-,36+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
0
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
757.85
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
10.88
Molar Refractivity
198.76