In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[24:0/18:1(9Z)],3'-[22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)])
Systematic Name
1'-[1-tetracosanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho],3'-[1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201BUNE
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1613.128731
Formula
C93H162O17P2
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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)
CSKWEWWEXJDLMG-KFCOKEMWSA-N
InChi (Click to copy)
InChI=1S/C93H162O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-43-45-48-51-54-58-62-66-70-74-78-91(96)103-83-88(109-92(97)79-75-71-67-63-59-55-49-36-32-28-24-20-16-12-8-4)85-107-111(99,100)105-81-87(94)82-106-112(101,102)108-86-89(110-93(98)80-76-72-68-64-60-56-52-46-39-35-31-27-23-19-15-11-7-3)84-104-90(95)77-73-69-65-61-57-53-50-47-44-41-38-34-30-26-22-18-14-10-6-2/h22-23,26-27,34-36,38-39,44,47,49,52-53,56-57,64-65,68-69,87-89,94H,5-21,24-25,28-33,37,40-43,45-46,48,50-51,54-55,58-63,66-67,70-86H2,1-4H3,(H,99,100)(H,101,102)/b26-22-,27-23-,38-34-,39-35-,47-44-,49-36-,56-52-,57-53-,68-64-,69-65-/t87-,88-,89-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCC)=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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O)=O

References

Other Databases