In-Silico Structure Database (LMISSD)
Common Name
CL(1'-[20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)],3'-[18:1(9Z)/16:0])
Systematic Name
1'-[1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12011207
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1450.987881
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerophosphoglycerols [GP12]
Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
String Representations
InChiKey (Click to copy)
RAPRWIIVPWZZMC-XNXMNXRGSA-N
InChi (Click to copy)
InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-43-46-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-41-32-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h21,23,25,27,33-36,38-40,43,50,54,75-77,82H,5-20,22,24,26,28-32,37,41-42,44-49,51-53,55-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,27-23-,36-33-,38-34-,39-35-,43-40-,54-50-/t75-,76+,77+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
100
Rings
0
Aromatic Rings
0
Rotatable Bonds
79
Van der Waals Molecular Volume
1569.91
Topological Polar Surface Area
236.95
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
17
logP
25.91
Molar Refractivity
412.87