In-Silico Structure Database (LMISSD)

Common Name
PA(18:3(9Z,12Z,15Z)/31:0)
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-hentriacontanoyl-sn-glycero-3-phosphate
LM ID
LMGP10019CBT
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
880.692108
Formula
C52H97O8P
Predict MS/MS spectrum (Neg. Mode)
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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]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
UMXUCXOTWNVIRL-JZARWZDBSA-N
InChi (Click to copy)
InChI=1S/C52H97O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-52(54)60-50(49-59-61(55,56)57)48-58-51(53)46-44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,32,50H,3-5,7,9-11,13,15-17,19-31,33-49H2,1-2H3,(H2,55,56,57)/b8-6-,14-12-,32-18-/t50-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases