In-Silico Structure database (LMISSD)

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LM IDLMGP03010283
Common NamePS(17:2(9Z,12Z)/15:1(9Z))
Systematic Name1-(9Z,12Z-heptadecadienoyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoserine
SynonymsPS(32:3); PS(15:1_17:2)
Exact Mass
729.4581 (neutral)    Calculate m/z:
FormulaC38H68NO10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub ClassDiacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)-
InChIKeyGKLZOHITMNVZGE-IZNSQVAGSA-N
InChIInChI=1S/C38H68NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(40)46-31-34(
32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-16-14-12-10-8-6-4
-2/h9,11-12,14-15,17,34-35H,3-8,10,13,16,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b11
-9-,14-12-,17-15-/t34-,35+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C
=C\CCCC)=O)(=O)O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms50Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
768.85Topological Polar
Surface Area
171.68Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP10.88Molar
Refractivity
200.88