In-Silico Structure database (LMISSD)

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LM IDLMGP03010456
Common NamePS(19:0/14:1(9Z))
Systematic Name1-nonadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoserine
SynonymsPS(33:1); PS(14:1_19:0)
Exact Mass
747.5050 (neutral)    Calculate m/z:
FormulaC39H74NO10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub ClassDiacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)-
InChIKeyVLXMABAJMDJJCM-FAZSQYTOSA-N
InChIInChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-37(41)47-
32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-14-12-10-8-
6-4-2/h10,12,35-36H,3-9,11,13-34,40H2,1-2H3,(H,43,44)(H,45,46)/b12-10-/t35-,36+/
m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCCC
CC)=O)(=O)O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms51Rings0Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
791.43Topological Polar
Surface Area
171.68Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP11.71Molar
Refractivity
205.68