In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP03010140
Common NamePS(15:0/14:0)
Systematic Name1-pentadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphoserine
SynonymsPS(29:0); PS(14:0_15:0)
Exact Mass
693.4581 (neutral)    Calculate m/z:
FormulaC35H68NO10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub ClassDiacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)-
InChIKeyGWKQPGOYCJXXBO-ZWXJPIIXSA-N
InChIInChI=1S/C35H68NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-33(37)43-28-31(29-44-
47(41,42)45-30-32(36)35(39)40)46-34(38)27-25-23-21-19-16-14-12-10-8-6-4-2/h31-32
H,3-30,36H2,1-2H3,(H,39,40)(H,41,42)/t31-,32+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O)(
=O)O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
724.87Topological Polar
Surface Area
171.68Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP10.38Molar
Refractivity
187.31