In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[18:2(9Z,12Z)/20:0],3'-[22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)])
Systematic Name
1'-[1-(9Z,12Z-octadecadienoyl)-2-eicosanoyl-sn-glycero-3-phospho],3'-[1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP120199HC
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1527.019181
Formula
C87H148O17P2
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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)
WQTABLSNZSJMSR-CISOUKBHSA-N
InChi (Click to copy)
InChI=1S/C87H148O17P2/c1-5-9-13-17-21-25-29-33-37-39-40-42-45-48-52-56-60-64-68-72-85(90)98-78-82(103-86(91)73-69-65-61-57-53-49-44-36-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(77-97-84(89)71-67-63-59-55-51-47-43-35-31-27-23-19-15-11-7-3)104-87(92)74-70-66-62-58-54-50-46-41-38-34-30-26-22-18-14-10-6-2/h9,13,21,23-25,27-28,33,35-37,40,42-44,48,52-53,57,60,64,81-83,88H,5-8,10-12,14-20,22,26,29-32,34,38-39,41,45-47,49-51,54-56,58-59,61-63,65-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,25-21-,27-23-,28-24-,37-33-,42-40-,43-35-,44-36-,52-48-,57-53-,64-60-/t81-,82+,83+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O)=O

References

Other Databases