In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP03020001
Common NamePS(O-16:0/12:0)
Systematic Name1-hexadecyl-2-dodecanoyl-sn-glycero-3-phosphoserine
SynonymsPS(O-28:0); PS(O-16:0/12:0)
Exact Mass
665.4632 (neutral)    Calculate m/z:
FormulaC34H68NO9P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub Class1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)-
InChIKeyQKISPFFHFYCBQG-ZWXJPIIXSA-N
InChIInChI=1S/C34H68NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-4
5(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h31-32H,3-30,
35H2,1-2H3,(H,37,38)(H,39,40)/t31-,32+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC)(=O)O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
701.42Topological Polar
Surface Area
154.61Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
9
 logP10.74Molar
Refractivity
183.04