In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[18:3(6Z,9Z,12Z)/22:1(13Z)],3'-[22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)])
Systematic Name
1'-[1-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho],3'-[1-2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201AF81
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1601.034831
Formula
C93H150O17P2
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
PNCSQNZXPUIBPO-BJAKBYDXSA-N
InChi (Click to copy)
InChI=1S/C93H150O17P2/c1-5-9-13-17-21-25-29-33-37-40-43-46-50-54-58-62-66-70-74-78-91(96)104-84-89(110-93(98)80-76-72-68-64-60-56-52-48-45-42-39-35-31-27-23-19-15-11-7-3)86-108-112(101,102)106-82-87(94)81-105-111(99,100)107-85-88(83-103-90(95)77-73-69-65-61-57-53-49-36-32-28-24-20-16-12-8-4)109-92(97)79-75-71-67-63-59-55-51-47-44-41-38-34-30-26-22-18-14-10-6-2/h9,11,13,15,21,23-25,27-28,33-39,43,45-46,48-49,54,56-58,60-61,66,68,70,72,87-89,94H,5-8,10,12,14,16-20,22,26,29-32,40-42,44,47,50-53,55,59,62-65,67,69,71,73-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,15-11-,25-21-,27-23-,28-24-,37-33-,38-34-,39-35-,46-43-,48-45-,49-36-,58-54-,60-56-,61-57-,70-66-,72-68-/t87-,88-,89-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)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