In-Silico Structure Database (LMISSD)
Common Name
CL(1'-[18:0/18:1(9Z)],3'-[16:0/18:0])
Systematic Name
1'-[1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho],3'-[1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12010296
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1435.050481
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerophosphoglycerols [GP12]
Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
String Representations
InChiKey (Click to copy)
HYPRYGKPFAWVES-OHRUISCYSA-N
InChi (Click to copy)
InChI=1S/C79H152O17P2/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h35,38,73-75,80H,5-34,36-37,39-72H2,1-4H3,(H,85,86)(H,87,88)/b38-35-/t73-,74+,75+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
98
Rings
0
Aromatic Rings
0
Rotatable Bonds
83
Van der Waals Molecular Volume
1551.15
Topological Polar Surface Area
236.95
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
17
logP
26.48
Molar Refractivity
404.20