In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[24:0/18:1(9Z)],3'-[22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)])
Systematic Name
1'-[1-tetracosanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho],3'-[1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201BUNJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1637.128731
Formula
C95H162O17P2
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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)
PXJKVYNMRMJLOX-PYGNHOFFSA-N
InChi (Click to copy)
InChI=1S/C95H162O17P2/c1-5-9-13-17-21-25-29-33-37-40-43-44-47-49-53-56-60-64-68-72-76-80-93(98)105-85-90(111-94(99)81-77-73-69-65-61-57-51-36-32-28-24-20-16-12-8-4)87-109-113(101,102)107-83-89(96)84-108-114(103,104)110-88-91(112-95(100)82-78-74-70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)86-106-92(97)79-75-71-67-63-59-55-52-48-45-41-38-34-30-26-22-18-14-10-6-2/h11,15,22-23,26-27,34-36,38-39,45-46,48,50-51,55,58-59,62,67,70-71,74,89-91,96H,5-10,12-14,16-21,24-25,28-33,37,40-44,47,49,52-54,56-57,60-61,63-66,68-69,72-73,75-88H2,1-4H3,(H,101,102)(H,103,104)/b15-11-,26-22-,27-23-,38-34-,39-35-,48-45-,50-46-,51-36-,59-55-,62-58-,71-67-,74-70-/t89-,90-,91-/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O)=O

References

Other Databases