In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0],3'-[22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)])
Systematic Name
1'-[1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-octadecanoyl-sn-glycero-3-phospho],3'-[1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-(15Z-tetracosenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201BO21
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)
JKUQJFUBGZGDSI-KTURAEBLSA-N
InChi (Click to copy)
InChI=1S/C95H162O17P2/c1-5-9-13-17-21-25-29-33-37-40-43-44-47-50-54-58-62-66-70-74-78-82-95(100)112-91(86-106-93(98)80-76-72-68-64-60-56-53-49-46-42-39-35-31-27-23-19-15-11-7-3)88-110-114(103,104)108-84-89(96)83-107-113(101,102)109-87-90(111-94(99)81-77-73-69-65-61-57-51-36-32-28-24-20-16-12-8-4)85-105-92(97)79-75-71-67-63-59-55-52-48-45-41-38-34-30-26-22-18-14-10-6-2/h10,14,22-23,26-27,33-35,37-39,45-46,48-49,55-56,59-60,67-68,71-72,89-91,96H,5-9,11-13,15-21,24-25,28-32,36,40-44,47,50-54,57-58,61-66,69-70,73-88H2,1-4H3,(H,101,102)(H,103,104)/b14-10-,26-22-,27-23-,37-33-,38-34-,39-35-,48-45-,49-46-,59-55-,60-56-,71-67-,72-68-/t89-,90-,91-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=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)CCCCCCCCCCCCC/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