In-Silico Structure Database (LMISSD)

Common Name
PS(10:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-decanoyl-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphoserine
LM ID
LMGP20049AAY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
727.369667
Formula
C36H58NO12P
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 glycerophosphoserines [GP2004]

String Representations

InChiKey (Click to copy)
JKSIWHZMXYLSDA-UGQOAMSHSA-N
InChi (Click to copy)
InChI=1S/C36H58NO12P/c1-3-5-7-9-11-13-15-19-34(39)45-24-28(25-46-50(43,44)47-26-30(37)36(41)42)48-35(40)20-16-18-32-33(49-32)23-29-27(21-22-31(29)38)17-14-12-10-8-6-4-2/h12,14,21-23,27-28,30,32-33H,3-11,13,15-20,24-26,37H2,1-2H3,(H,41,42)(H,43,44)/b14-12-,29-23+/t27?,28-,30+,32?,33?/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC1OC1/C=C1/C(=O)C=CC/1C/C=C\CCCCC)=O)COC(CCCCCCCCC)=O)(=O)O

References

Other Databases