In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[24:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)],3'-[22:1(13Z)/20:4(5Z,8Z,11Z,14Z)])
Systematic Name
1'-[1-tetracosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho],3'-[2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201BXO6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1667.175681
Formula
C97H168O17P2
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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)
QVCIJBZBMCFKFX-IKZMVSPDSA-N
InChi (Click to copy)
InChI=1S/C97H168O17P2/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)108-88-93(114-97(102)84-80-76-72-68-64-60-56-52-47-43-39-35-31-27-23-19-15-11-7-3)90-112-116(105,106)110-86-91(98)85-109-115(103,104)111-89-92(113-96(101)83-79-75-71-67-63-59-55-49-40-36-32-28-24-20-16-12-8-4)87-107-94(99)81-77-73-69-65-61-57-53-50-46-42-38-34-30-26-22-18-14-10-6-2/h11,15,23-24,27-28,34-36,38-40,47,52,55,59-60,64,67,71-72,76,91-93,98H,5-10,12-14,16-22,25-26,29-33,37,41-46,48-51,53-54,56-58,61-63,65-66,68-70,73-75,77-90H2,1-4H3,(H,103,104)(H,105,106)/b15-11-,27-23-,28-24-,38-34-,39-35-,40-36-,52-47-,59-55-,64-60-,71-67-,76-72-/t91-,92+,93+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCC)=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)CCCCCCCCCCC/C=C\CCCCCCCC)(O)=O)=O

References

Other Databases