In-Silico Structure database (LMISSD)

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LM IDLMGP03020026
Common NamePS(O-18:0/17:2(9Z,12Z))
Systematic Name1-octadecyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoserine
SynonymsPS(O-35:2); PS(O-18:0/17:2)
Exact Mass
759.5414 (neutral)    Calculate m/z:
FormulaC41H78NO9P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub Class1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)-
InChIKeyQNIOWDJBEDFQPG-VXMPBLKKSA-N
InChIInChI=1S/C41H78NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48-35-38(3
6-49-52(46,47)50-37-39(42)41(44)45)51-40(43)33-31-29-27-25-23-21-18-16-14-12-10-
8-6-4-2/h10,12,16,18,38-39H,3-9,11,13-15,17,19-37,42H2,1-2H3,(H,44,45)(H,46,47)/
b12-10-,18-16-/t38-,39+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COCCCCCCCCCCCC
CCCCCC)(=O)O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms52Rings0Aromatic Rings0Rotatable Bonds41
 van der Waals
Molecular Volume
817.24Topological Polar
Surface Area
154.61Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
9
 logP13.03Molar
Refractivity
215.17