In-Silico Structure Database (LMISSD)
Common Name
CL(1'-[20:0/20:0],3'-[18:0/18:1(9Z)])
Systematic Name
1'-[1-2-di-eicosanoyl-sn-glycero-3-phospho],3'-[1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12011023
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1519.144381
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerophosphoglycerols [GP12]
Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
String Representations
InChiKey (Click to copy)
IQRQCIJPYFGHFL-JFOWMUBHSA-N
InChi (Click to copy)
InChI=1S/C85H164O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h36,42,79-81,86H,5-35,37-41,43-78H2,1-4H3,(H,91,92)(H,93,94)/b42-36-/t79-,80+,81+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
104
Rings
0
Aromatic Rings
0
Rotatable Bonds
89
Van der Waals Molecular Volume
1654.95
Topological Polar Surface Area
236.95
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
17
logP
28.82
Molar Refractivity
431.90