In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[16:1(9Z)/24:1(15Z)],3'-[22:0/20:5(5Z,8Z,11Z,14Z,17Z)])
Systematic Name
1'-[1-(9Z-hexadecenoyl)-2-(15Z-tetracosenoyl)-sn-glycero-3-phospho],3'-[1-docosenyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12019VDK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1591.144381
Formula
C91H164O17P2
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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)
NZVCQEJVIYZQFK-RRPPMWGQSA-N
InChi (Click to copy)
InChI=1S/C91H164O17P2/c1-5-9-13-17-21-25-29-33-36-39-41-42-44-47-50-54-58-62-66-70-74-78-91(96)107-86(81-101-88(93)75-71-67-63-59-55-51-32-28-24-20-16-12-8-4)83-105-109(97,98)103-79-85(92)80-104-110(99,100)106-84-87(108-90(95)77-73-69-65-61-57-53-49-45-38-35-31-27-23-19-15-11-7-3)82-102-89(94)76-72-68-64-60-56-52-48-46-43-40-37-34-30-26-22-18-14-10-6-2/h11,15,23,27-28,32-33,35-36,38,49,53,61,65,85-87,92H,5-10,12-14,16-22,24-26,29-31,34,37,39-48,50-52,54-60,62-64,66-84H2,1-4H3,(H,97,98)(H,99,100)/b15-11-,27-23-,32-28-,36-33-,38-35-,53-49-,65-61-/t85-,86-,87-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=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)CCCCCCCCCCCCCCCCCCCCC)(O)=O)=O

References

Other Databases