In-Silico Structure Database (LMISSD)
Common Name
PG(18:3(6Z,9Z,12Z)/17:1(9Z))
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010375
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
756.494138
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
BVCAYNMTQRENAL-KUDWPPLOSA-N
InChi (Click to copy)
InChI=1S/C41H73O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,16-19,22,24,38-39,42-43H,3-10,12,14-15,20-21,23,25-37H2,1-2H3,(H,46,47)/b13-11-,18-16-,19-17-,24-22-/t38-,39+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
809.75
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.05
Molar Refractivity
212.61