In-Silico Structure Database (LMISSD)
Common Name
PC(14:1(9Z)/17:2(9Z,12Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011388
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
713.499557
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]
String Representations
InChiKey (Click to copy)
DZQITBMKHIUQGP-HCZPJJGMSA-N
InChi (Click to copy)
InChI=1S/C39H72NO8P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-17-15-13-11-9-7-2/h12-15,18-19,37H,6-11,16-17,20-36H2,1-5H3/b14-12-,15-13-,19-18-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
0
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
771.21
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
10.98
Molar Refractivity
201.45