In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[20:0/20:5(5Z,8Z,11Z,14Z,17Z)],3'-[14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)])
Systematic Name
1'-[1-eicosanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho],3'-[1-(9Z-tetradecenoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201AP13
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1498.987881
Formula
C85H144O17P2
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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)
PHUWIUHIIAFBHX-QVQOZSGDSA-N
InChi (Click to copy)
InChI=1S/C85H144O17P2/c1-5-9-13-17-21-25-29-32-35-38-39-42-45-48-52-56-60-64-68-72-84(89)101-80(75-95-82(87)69-65-61-57-53-49-28-24-20-16-12-8-4)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)71-67-63-59-55-51-47-44-41-37-34-31-27-23-19-15-11-7-3)76-96-83(88)70-66-62-58-54-50-46-43-40-36-33-30-26-22-18-14-10-6-2/h11,15,20-21,23-25,27,32,34-35,37,39,42,44,47-48,52,55,59-60,64,79-81,86H,5-10,12-14,16-19,22,26,28-31,33,36,38,40-41,43,45-46,49-51,53-54,56-58,61-63,65-78H2,1-4H3,(H,91,92)(H,93,94)/b15-11-,24-20-,25-21-,27-23-,35-32-,37-34-,42-39-,47-44-,52-48-,59-55-,64-60-/t79-,80+,81+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCC)=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\CCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)=O)=O

References

Other Databases