In-Silico Structure database (LMISSD)

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LM IDLMGP03010175
Common NamePS(15:1(9Z)/18:3(6Z,9Z,12Z))
Systematic Name1-(9Z-pentadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
SynonymsPS(33:4); PS(15:1_18:3)
Exact Mass
741.4581 (neutral)    Calculate m/z:
FormulaC39H68NO10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub ClassDiacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)-
InChIKeyJYEHAYIIXIPLBG-OLGLQNCTSA-N
InChIInChI=1S/C39H68NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(
33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-
6-4-2/h11-14,17-18,21,23,35-36H,3-10,15-16,19-20,22,24-34,40H2,1-2H3,(H,43,44)(H
,45,46)/b13-11-,14-12-,18-17-,23-21-/t35-,36+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCC
C/C=C\CCCCC)=O)(=O)O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms51Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
783.51Topological Polar
Surface Area
171.68Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP11.04Molar
Refractivity
205.40