In-Silico Structure Database (LMISSD)
Common Name
PG(19:0/18:3(9Z,12Z,15Z))
Systematic Name
1-nonadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010465
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
786.541088
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
JLFIVOYMTMBMEX-ASCTXPRASA-N
InChi (Click to copy)
InChI=1S/C43H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,40-41,44-45H,3-5,7,9-11,13,15-17,19,21-39H2,1-2H3,(H,48,49)/b8-6-,14-12-,20-18-/t40-,41+/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(CCCCCCCCCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
846.99
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
13.05
Molar Refractivity
221.93