In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[16:0/20:5(5Z,8Z,11Z,14Z,17Z)],3'-[22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)])
Systematic Name
1'-[1-hexadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-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
LMGP12019OFW
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1520.972231
Formula
C87H142O17P2
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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)
APQKJWQDDBMNAJ-BBKVGTMSSA-N
InChi (Click to copy)
InChI=1S/C87H142O17P2/c1-5-9-13-17-21-25-29-33-36-39-40-43-44-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(77-97-84(89)71-67-63-59-55-51-47-32-28-24-20-16-12-8-4)103-86(91)73-69-65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h10,14,21-23,25-27,33-38,40,43,45-46,48-50,52,57-58,60-62,64,81-83,88H,5-9,11-13,15-20,24,28-32,39,41-42,44,47,51,53-56,59,63,65-80H2,1-4H3,(H,93,94)(H,95,96)/b14-10-,25-21-,26-22-,27-23-,36-33-,37-34-,38-35-,43-40-,49-45-,50-46-,52-48-,61-57-,62-58-,64-60-/t81-,82-,83-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=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