In-Silico Structure database (LMISSD)

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LM IDLMGP03020012
Common NamePS(O-16:0/20:1(11Z))
Systematic Name1-hexadecyl-2-(11Z-eicosenoyl)-sn-glycero-3-phosphoserine
SynonymsPS(O-36:1); PS(O-16:0/20:1)
Exact Mass
775.5727 (neutral)    Calculate m/z:
FormulaC42H82NO9P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoserines [GP03]
Sub Class1-alkyl,2-acylglycerophosphoserines [GP0302]
PubChem Compound ID (CID)-
InChIKeyNHFUOLYNPLVMLN-BFCPHGQOSA-N
InChIInChI=1S/C42H82NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)5
2-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-
10-8-6-4-2/h17,19,39-40H,3-16,18,20-38,43H2,1-2H3,(H,45,46)(H,47,48)/b19-17-/t39
-,40+/m1/s1
SMILESC(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COCCCCCCCCCCCC
CCCC)(=O)O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms53Rings0Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
837.18Topological Polar
Surface Area
154.61Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
9
 logP13.64Molar
Refractivity
219.88