In-Silico Structure database (LMISSD)

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LM IDLMGP03010309
Common NamePS(18:0/14:1(9Z))
Systematic Name1-octadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoserine
SynonymsPS(32:1); PS(14:1_18:0)
Exact Mass
733.4894 (neutral)    Calculate m/z:
FormulaC38H72NO10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub ClassDiacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)-
InChIKeyJYBUCUGHACUTMC-SAZJYFLDSA-N
InChIInChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-
34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4
-2/h10,12,34-35H,3-9,11,13-33,39H2,1-2H3,(H,42,43)(H,44,45)/b12-10-/t34-,35+/m1/
s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCCC
C)=O)(=O)O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms50Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
774.13Topological Polar
Surface Area
171.68Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP11.32Molar
Refractivity
201.07