In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[24:0/20:0],3'-[22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)])
Systematic Name
1'-[1-tetracosanoyl-2-eicosanoyl-sn-glycero-3-phospho],3'-[1-2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201BVR6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1665.160031
Formula
C97H166O17P2
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerophosphoglycerols [GP12]
Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]

String Representations

InChiKey (Click to copy)
WRFACLDNWYJBJT-XQUDSCHASA-N
InChi (Click to copy)
InChI=1S/C97H166O17P2/c1-5-9-13-17-21-25-29-33-37-41-44-45-48-51-54-58-62-66-70-74-78-82-95(100)108-87-92(113-96(101)83-79-75-71-67-63-59-55-49-40-36-32-28-24-20-16-12-8-4)89-111-115(103,104)109-85-91(98)86-110-116(105,106)112-90-93(114-97(102)84-80-76-72-68-64-60-56-52-47-43-39-35-31-27-23-19-15-11-7-3)88-107-94(99)81-77-73-69-65-61-57-53-50-46-42-38-34-30-26-22-18-14-10-6-2/h10-11,14-15,22-23,26-27,34-35,38-39,46-47,50,52,57,60-61,64,69,72-73,76,91-93,98H,5-9,12-13,16-21,24-25,28-33,36-37,40-45,48-49,51,53-56,58-59,62-63,65-68,70-71,74-75,77-90H2,1-4H3,(H,103,104)(H,105,106)/b14-10-,15-11-,26-22-,27-23-,38-34-,39-35-,50-46-,52-47-,61-57-,64-60-,73-69-,76-72-/t91-,92-,93-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=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\C/C=C\CC)(O)=O)=O

References

Other Databases