In-Silico Structure Database (LMISSD)
Common Name
CL(1'-[20:4(5Z,8Z,11Z,14Z)/18:0],3'-[18:2(9Z,12Z)/16:0])
Systematic Name
1'-[1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-octadecanoyl-sn-glycero-3-phospho],3'-[1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12011141
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1453.003531
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerophosphoglycerols [GP12]
Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]
String Representations
InChiKey (Click to copy)
DVDBFCBTBMOAKX-OSIAXYMXSA-N
InChi (Click to copy)
InChI=1S/C81H146O17P2/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/h21-22,25-26,33-34,36,38,40,43,50,54,75-77,82H,5-20,23-24,27-32,35,37,39,41-42,44-49,51-53,55-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,26-22-,36-33-,38-34-,43-40-,54-50-/t75-,76+,77+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=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\C/C=C\CCCCC)(O)=O)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
100
Rings
0
Aromatic Rings
0
Rotatable Bonds
80
Van der Waals Molecular Volume
1572.55
Topological Polar Surface Area
236.95
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
17
logP
26.14
Molar Refractivity
412.96