In-Silico Structure Database (LMISSD)

Common Name
PA(18:1(13Z)/7:1(5E)(4Ke,7OH,7Ke))
Systematic Name
1-(13Z-octadecenoyl)-2-(4-keto-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphate
LM ID
LMGP20079A7Y
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
590.285603
Formula
C28H47O11P
Download as...
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)
NLFGMVNJQNXZJB-DPPYPHMXSA-N
InChi (Click to copy)
InChI=1S/C28H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)37-22-25(23-38-40(34,35)36)39-28(33)21-19-24(29)18-20-26(30)31/h5-6,18,20,25H,2-4,7-17,19,21-23H2,1H3,(H,30,31)(H2,34,35,36)/b6-5-,20-18+/t25-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC(=O)/C=C/C(=O)O)=O)COC(CCCCCCCCCCC/C=C\CCCC)=O

References

Other Databases