In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)],3'-[20:0/20:1(11Z)])
Systematic Name
1'-[1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho],3'-[1-eicosanoyl-2-(11Z-eicosenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP1201BO9O
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1561.097431
Formula
C89H158O17P2
Download as...
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)
VVSMDBBLBLYXNE-YARWEFGBSA-N
InChi (Click to copy)
InChI=1S/C89H158O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-47-50-54-58-62-66-70-74-87(92)100-79-84(105-88(93)75-71-67-63-59-55-51-45-36-32-28-24-20-16-12-8-4)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-48-43-39-35-31-27-23-19-15-11-7-3)80-99-86(91)73-69-65-61-57-53-49-46-42-38-34-30-26-22-18-14-10-6-2/h9,13,21,25,33,35-37,39,41,44-45,50,54,62,66,83-85,90H,5-8,10-12,14-20,22-24,26-32,34,38,40,42-43,46-49,51-53,55-61,63-65,67-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,25-21-,37-33-,39-35-,44-41-,45-36-,54-50-,66-62-/t83-,84-,85-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=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)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(O)=O)=O

References

Other Databases