In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[18:1(9Z)/18:0],3'-[18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)])
Systematic Name
1'-[1-(9Z-octadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho],3'-[1-(9Z,12Z,15Z-octadecatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201913B
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1501.003531
Formula
C85H146O17P2
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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)
QUUVQDRVUXNBAL-TZQRYHMFSA-N
InChi (Click to copy)
InChI=1S/C85H146O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-48-52-56-60-64-68-72-85(90)102-81(76-96-83(88)70-66-62-58-54-50-46-42-35-31-27-23-19-15-11-7-3)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h9,11,13,15,21,23,25,27,33-35,37,39-42,48,52,60,64,79-81,86H,5-8,10,12,14,16-20,22,24,26,28-32,36,38,43-47,49-51,53-59,61-63,65-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,15-11-,25-21-,27-23-,37-33-,40-39-,41-34-,42-35-,52-48-,64-60-/t79-,80-,81-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=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)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)=O)=O

References

Other Databases