In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[24:1(15Z)/24:0],3'-[18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)])
Systematic Name
1'-[1-(15Z-tetracosenoyl)-2-tetracosanoyl-sn-glycero-3-phospho],3'-[1-(9Z,12Z-octadecadienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201B25I
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1647.206981
Formula
C95H172O17P2
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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)
KQODBXAOOXNHGD-GHJVDQGESA-N
InChi (Click to copy)
InChI=1S/C95H172O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-44-46-49-52-56-60-64-68-72-76-80-93(98)106-86-91(112-95(100)82-78-74-70-66-62-58-54-50-47-45-43-41-38-34-30-26-22-18-14-10-6-2)88-110-114(103,104)108-84-89(96)83-107-113(101,102)109-87-90(85-105-92(97)79-75-71-67-63-59-55-51-36-32-28-24-20-16-12-8-4)111-94(99)81-77-73-69-65-61-57-53-48-39-35-31-27-23-19-15-11-7-3/h23-24,27-28,33,35-37,39,51,53,57,65,69,89-91,96H,5-22,25-26,29-32,34,38,40-50,52,54-56,58-64,66-68,70-88H2,1-4H3,(H,101,102)(H,103,104)/b27-23-,28-24-,37-33-,39-35-,51-36-,57-53-,69-65-/t89-,90+,91+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=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)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O)=O

References

Other Databases