In-Silico Structure database (LMISSD)

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LM IDLMGP02010437
Common NamePE(14:1(9Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name1-(9Z-tetradecenoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-
phosphoethanolamine
SynonymsPE(32:5); PE(14:1_18:4)
Exact Mass
681.4370 (neutral)    Calculate m/z:
FormulaC37H64NO8P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub ClassDiacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)-
InChIKeyKKYYCRKKXHZGCD-BBKKEFMFSA-N
InChIInChI=1S/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(3
4-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10
-13,16-17,20,22,35H,3-4,6,8-9,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/b7-5-,12
-10-,13-11-,17-16-,22-20-/t35-/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CC
CC)=O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
731.33Topological Polar
Surface Area
134.38Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP10.97Molar
Refractivity
194.11