Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03020010
Common NamePE-Cer(d14:1(4E)/23:0)
Systematic NameN-(tricosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
SynonymsPE-Cer(d14:1/23:0)
Exact Mass
702.5676 (neutral)    Calculate m/z:
FormulaC39H79N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
AbbrevPE-Cer 37:1;O2
Abbrev ChainsPE-Cer 14:1;O2/23:0
PubChem CID70698993
SWISSLIPIDS IDSLM:000487561
InChIKeyDAJDHSUNMLBGKS-GWQJGLRPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C39H79N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-12-10-8-6-4-2/h30,32,37-38,42H,3-29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b32-30+/t37-,38+/m0/s1
Click to highlight InChI
SMILES
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
Click to highlight SMILES
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms48Rings0Aromatic Rings0Rotatable Bonds38
 van der Waals
Molecular Volume
772.55Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP12.43Molar
Refractivity
205.46