In-Silico Structure database (LMISSD)

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LM IDLMGP03010940
Common NamePS(12:0/18:1(9Z))
Systematic Name1-dodecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine
SynonymsPS(30:1); PS(12:0_18:1)
Exact Mass
705.4581 (neutral)    Calculate m/z:
FormulaC36H68NO10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub ClassDiacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)-
InChIKeyYBVBAADKGSPXRD-XRQUXGQMSA-N
InChIInChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(39)47-32(
30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-12-10-8-6-4-2/h15
-16,32-33H,3-14,17-31,37H2,1-2H3,(H,40,41)(H,42,43)/b16-15-/t32-,33+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCC)
=O)(=O)O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms48Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
739.53Topological Polar
Surface Area
171.68Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP10.54Molar
Refractivity
191.83