In-Silico Structure Database (LMISSD)

Common Name
PA(18:1(17Z)/18:2(6Z,9Z))
Systematic Name
1-(13Z-octadecenoyl)-2-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10019BGH
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
698.488658
Formula
C39H71O8P
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)
IRPDSERILCEFGF-LWKHQHLMSA-N
InChi (Click to copy)
InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,18,20,24,26,37H,1,4-17,19,21-23,25,27-36H2,2H3,(H2,42,43,44)/b20-18-,26-24-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCC/C=C\C/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCC=C)=O

References

Other Databases