In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[20:1(11Z)/16:0],3'-[22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)])
Systematic Name
1'-[1-(11Z-eicosenoyl)-2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201ASSA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1551.019181
Formula
C89H148O17P2
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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)
KRLCBRUFFYVQFT-LRRVEVDWSA-N
InChi (Click to copy)
InChI=1S/C89H148O17P2/c1-5-9-13-17-21-25-29-33-36-39-41-44-47-51-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-52-48-45-42-40-37-34-30-26-22-18-14-10-6-2)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-49-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-50-46-43-38-35-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-26,33-38,41-42,44-45,51-52,54,56,62,64,66,68,83-85,90H,5-8,11-12,15-20,23-24,27-32,39-40,43,46-50,53,55,57-61,63,65,67,69-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,14-10-,25-21-,26-22-,36-33-,37-34-,38-35-,44-41-,45-42-,54-51-,56-52-,66-62-,68-64-/t83-,84-,85-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O)=O

References

Other Databases