In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[14:1(9Z)/22:0],3'-[22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)])
Systematic Name
1'-[1-(9Z-tetradecenoyl)-2-docosanoyl-sn-glycero-3-phospho],3'-[2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12019JE0
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1561.097431
Formula
C89H158O17P2
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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)
AZEZHXYOMKFRGT-BREAHPDDSA-N
InChi (Click to copy)
InChI=1S/C89H158O17P2/c1-5-9-13-17-21-25-29-32-35-38-41-44-47-50-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-52-49-46-43-40-37-34-31-27-23-19-15-11-7-3)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(79-99-86(91)73-69-65-61-57-53-28-24-20-16-12-8-4)105-88(93)75-71-67-63-59-55-51-48-45-42-39-36-33-30-26-22-18-14-10-6-2/h11,15,20,23-24,27,32,34-35,37,43,46,52,56,64,68,83-85,90H,5-10,12-14,16-19,21-22,25-26,28-31,33,36,38-42,44-45,47-51,53-55,57-63,65-67,69-82H2,1-4H3,(H,95,96)(H,97,98)/b15-11-,24-20-,27-23-,35-32-,37-34-,46-43-,56-52-,68-64-/t83-,84-,85-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=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)CCCCCCCCCCC/C=C\CCCCCCCC)(O)=O)=O

References

Other Databases