In-Silico Structure Database (LMISSD)
Common Name
PG(17:1(9Z)/20:2(11Z,14Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010268
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)
NNDBCFNZVYMUMQ-VXNOEBJMSA-N
InChi (Click to copy)
InChI=1S/C43H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,16-19,40-41,44-45H,3-10,12,14-15,20-39H2,1-2H3,(H,48,49)/b13-11-,18-16-,19-17-/t40-,41+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=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