In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[14:1(9Z)/24:0],3'-[22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z)])
Systematic Name
1'-[1-(9Z-tetradecenoyl)-2-tetracosanoyl-sn-glycero-3-phospho],3'-[2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12019KI3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1591.144381
Formula
C91H164O17P2
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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)
NWYFPNNSFVGAAB-JYOHGJBDSA-N
InChi (Click to copy)
InChI=1S/C91H164O17P2/c1-5-9-13-17-21-25-29-32-35-38-41-42-45-48-51-54-58-62-66-70-74-77-90(95)107-86(81-101-88(93)75-71-67-63-59-55-28-24-20-16-12-8-4)83-105-109(97,98)103-79-85(92)80-104-110(99,100)106-84-87(108-91(96)78-73-69-65-61-57-53-50-47-44-40-37-34-31-27-23-19-15-11-7-3)82-102-89(94)76-72-68-64-60-56-52-49-46-43-39-36-33-30-26-22-18-14-10-6-2/h20,23-24,27,33-34,36-37,44,47,53,57,65,69,85-87,92H,5-19,21-22,25-26,28-32,35,38-43,45-46,48-52,54-56,58-64,66-68,70-84H2,1-4H3,(H,97,98)(H,99,100)/b24-20-,27-23-,36-33-,37-34-,47-44-,57-53-,69-65-/t85-,86-,87-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCC)=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\CCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)(O)=O)=O

References

Other Databases