In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP03019BDK
Common NamePS(18:1(13Z)/13:0)
Systematic Name1-(13Z-octadecenoyl)-2-tridecanoyl-sn-glycero-3-phosphoserine
SynonymsPS(31:1); PS(13:0_18:1)
Exact Mass
719.4737 (neutral)    Calculate m/z:
FormulaC37H70NO10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub ClassDiacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)-
InChIKeyVKIITWWXUAWCDN-SQKHGIEOSA-N
InChIInChI=1S/C37H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(39)45-30-
33(31-46-49(43,44)47-32-34(38)37(41)42)48-36(40)29-27-25-23-20-14-12-10-8-6-4-2/
h9,11,33-34H,3-8,10,12-32,38H2,1-2H3,(H,41,42)(H,43,44)/b11-9-/t33-,34+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCC
)=O)(=O)O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)