In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP03010109
Common NamePS(14:1(9Z)/12:0)
Systematic Name1-(9Z-tetradecenoyl)-2-dodecanoyl-sn-glycero-3-phosphoserine
SynonymsPS(26:1); PS(12:0_14:1)
Exact Mass
649.3955 (neutral)    Calculate m/z:
FormulaC32H60NO10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub ClassDiacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)-
InChIKeyBJLYAMRCULEYQU-OFPCIANHSA-N
InChIInChI=1S/C32H60NO10P/c1-3-5-7-9-11-13-14-16-17-19-21-23-30(34)40-25-28(26-41-44(
38,39)42-27-29(33)32(36)37)43-31(35)24-22-20-18-15-12-10-8-6-4-2/h9,11,28-29H,3-
8,10,12-27,33H2,1-2H3,(H,36,37)(H,38,39)/b11-9-/t28-,29+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(
=O)O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms44Rings0Aromatic Rings0Rotatable Bonds33
 van der Waals
Molecular Volume
670.33Topological Polar
Surface Area
171.68Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP8.98Molar
Refractivity
173.36