In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:0],3'-[22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z)])
Systematic Name
1'-[1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-tetracosanoyl-sn-glycero-3-phospho],3'-[1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201BSPA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1693.191331
Formula
C99H170O17P2
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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)
VMAULHNBJNXWHO-FRMPWLIMSA-N
InChi (Click to copy)
InChI=1S/C99H170O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-46-50-54-58-62-66-70-74-78-82-86-99(104)116-95(90-110-97(102)84-80-76-72-68-64-60-56-52-48-43-39-35-31-27-23-19-15-11-7-3)92-114-118(107,108)112-88-93(100)87-111-117(105,106)113-91-94(115-98(103)85-81-77-73-69-65-61-57-53-49-44-40-36-32-28-24-20-16-12-8-4)89-109-96(101)83-79-75-71-67-63-59-55-51-47-42-38-34-30-26-22-18-14-10-6-2/h11,15,22-23,26-27,34-36,38-40,47-48,51-52,59-60,63-64,71-72,75-76,93-95,100H,5-10,12-14,16-21,24-25,28-33,37,41-46,49-50,53-58,61-62,65-70,73-74,77-92H2,1-4H3,(H,105,106)(H,107,108)/b15-11-,26-22-,27-23-,38-34-,39-35-,40-36-,51-47-,52-48-,63-59-,64-60-,75-71-,76-72-/t93-,94+,95+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCC)=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)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O)=O

References

Other Databases