In-Silico Structure Database (LMISSD)
Common Name
CL(1'-[18:0/20:0],3'-[20:0/20:0])
Systematic Name
1'-[1-octadecanoyl-2-eicosanoyl-sn-glycero-3-phospho],3'-[1-2-di-eicosanoyl-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12010395
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1549.191331
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerophosphoglycerols [GP12]
Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
String Representations
InChiKey (Click to copy)
UNHGDPVDURFRSY-QEZVSPINSA-N
InChi (Click to copy)
InChI=1S/C87H170O17P2/c1-5-9-13-17-21-25-29-33-37-40-44-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(77-97-84(89)71-67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)103-86(91)73-69-65-61-57-53-49-45-41-38-34-30-26-22-18-14-10-6-2/h81-83,88H,5-80H2,1-4H3,(H,93,94)(H,95,96)/t81-,82-,83-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(O)=O)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
106
Rings
0
Aromatic Rings
0
Rotatable Bonds
92
Van der Waals Molecular Volume
1692.19
Topological Polar Surface Area
236.95
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
17
logP
29.82
Molar Refractivity
441.23