In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[20:4(5Z,8Z,11Z,14Z)/16:0],3'-[18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)])
Systematic Name
1'-[1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-(9Z,12Z-octadecadienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12011110
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1472.972231
Formula
C83H142O17P2
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerophosphoglycerols [GP12]
Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]

String Representations

InChiKey (Click to copy)
LPZODBCFDCNKGC-UGMDGXGOSA-N
InChi (Click to copy)
InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(74-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3)100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-37,40-42,45-46,52,54,56,58,77-79,84H,5-20,24,28-32,38-39,43-44,47-51,53,55,57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,27-23-,36-33-,37-34-,40-35-,45-41-,46-42-,56-52-,58-54-/t77-,78-,79-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 102
Rings 0
Aromatic Rings 0
Rotatable Bonds 78
Van der Waals Molecular Volume 1596.59
Topological Polar Surface Area 236.95
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 17
logP 26.02
Molar Refractivity 421.82