In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)],3'-[18:2(9Z,12Z)/22:0])
Systematic Name
1'-[1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phospho],3'-[1-(9Z,12Z-octadecadienoyl)-2-docosanoyl-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201BQMB
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1587.113081
Formula
C91H160O17P2
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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)
OHCRXCDURVTHJH-ZGTNHUSISA-N
InChi (Click to copy)
InChI=1S/C91H160O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-48-52-56-60-64-68-72-76-89(94)102-82-87(107-90(95)77-73-69-65-61-57-53-49-44-39-35-31-27-23-19-15-11-7-3)84-106-110(99,100)104-80-85(92)79-103-109(97,98)105-83-86(81-101-88(93)75-71-67-63-59-55-51-47-36-32-28-24-20-16-12-8-4)108-91(96)78-74-70-66-62-58-54-50-46-43-41-38-34-30-26-22-18-14-10-6-2/h9,13,21,24-25,28,33,35-37,39,42,45,47,52,56,64,68,85-87,92H,5-8,10-12,14-20,22-23,26-27,29-32,34,38,40-41,43-44,46,48-51,53-55,57-63,65-67,69-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,25-21-,28-24-,37-33-,39-35-,45-42-,47-36-,56-52-,68-64-/t85-,86+,87+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O)=O

References

Other Databases