In-Silico Structure Database (LMISSD)
Common Name
CL(1'-[16:0/16:0],3'-[18:2(9Z,12Z)/16:0])
Systematic Name
1'-[1-2-di-hexadecanoyl-sn-glycero-3-phospho],3'-[1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12010025
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1376.972231
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerophosphoglycerols [GP12]
Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
String Representations
InChiKey (Click to copy)
YGTROZKINQENJN-KTITVHPFSA-N
InChi (Click to copy)
InChI=1S/C75H142O17P2/c1-5-9-13-17-21-25-29-33-34-38-40-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h21,25,33-34,69-71,76H,5-20,22-24,26-32,35-68H2,1-4H3,(H,81,82)(H,83,84)/b25-21-,34-33-/t69-,70-,71-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
94
Rings
0
Aromatic Rings
0
Rotatable Bonds
78
Van der Waals Molecular Volume
1479.31
Topological Polar Surface Area
236.95
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
17
logP
24.69
Molar Refractivity
385.64