In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[18:3(9Z,12Z,15Z)/20:1(11Z)],3'-[18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)])
Systematic Name
1'-[1-(9Z,12Z,15Z-octadecatrienoyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phospho],3'-[1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201AJ9J
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)
KRBHSOXGNUSEIB-XKVJJNBCSA-N
InChi (Click to copy)
InChI=1S/C85H146O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-71-84(89)101-80(75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(76-96-83(88)70-66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h9,12-13,16,21,24-25,28,33-38,41-43,47,55,59,79-81,86H,5-8,10-11,14-15,17-20,22-23,26-27,29-32,39-40,44-46,48-54,56-58,60-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,16-12-,25-21-,28-24-,37-33-,38-34-,41-35-,42-36-,47-43-,59-55-/t79-,80+,81+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O)=O

References

Other Databases