In-Silico Structure Database (LMISSD)

Common Name
PA(12:0/12:1(10E)(9OH,12Ke))
Systematic Name
1-dodecanoyl-2-(9-hydroxy-12-oxo-10E-dodecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP20079AD6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
564.306338
Formula
C27H49O10P
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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]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphates [GP2007]

String Representations

InChiKey (Click to copy)
KNHGJUGBMNPHTB-IQBDFAPESA-N
InChi (Click to copy)
InChI=1S/C27H49O10P/c1-2-3-4-5-6-7-8-11-14-19-26(30)35-22-25(23-36-38(32,33)34)37-27(31)20-15-12-9-10-13-17-24(29)18-16-21-28/h16,18,21,24-25,29H,2-15,17,19-20,22-23H2,1H3,(H2,32,33,34)/b18-16+/t24?,25-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCC(O)/C=C/C=O)=O)COC(CCCCCCCCCCC)=O

References

Other Databases