In-Silico Structure Database (LMISSD)

Common Name
PA(O-14:0/18:3(6Z,9Z,12Z))
Systematic Name
1-tetradecyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10029AA4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
628.446793
Formula
C35H65O7P
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]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
RJDZIKQDBGWWKH-QLRWURGYSA-N
InChi (Click to copy)
InChI=1S/C35H65O7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(36)42-34(33-41-43(37,38)39)32-40-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,34H,3-10,12,14-16,19,21,23-33H2,1-2H3,(H2,37,38,39)/b13-11-,18-17-,22-20-/t34-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCC

References

Other Databases