In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP03029AH1
Common NamePS(O-16:1(11Z)/18:3(6Z,9Z,12Z))
Systematic Name1-(11Z-hexadecenyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
SynonymsPS(O-34:4); PS(O-16:1/18:3)
Exact Mass
741.4945 (neutral)    Calculate m/z:
FormulaC40H72NO9P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub Class1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)-
InChIKeyAOEUXLWQWSUBGQ-VNKLGHLDSA-N
InChIInChI=1S/C40H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(42)50-37(3
5-48-51(45,46)49-36-38(41)40(43)44)34-47-33-31-29-27-25-23-21-18-16-14-12-10-8-6
-4-2/h10-13,17,19,22,24,37-38H,3-9,14-16,18,20-21,23,25-36,41H2,1-2H3,(H,43,44)(
H,45,46)/b12-10-,13-11-,19-17-,24-22-/t37-,38+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCC
CC/C=C\CCCC)(=O)O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)