Structure database (LMSD)

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LM IDLMSP03020017
Common NamePE-Cer(d15:1(4E)/22:0)
Systematic NameN-(docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine
SynonymsPE-Cer(d15:1/22:0)
Exact Mass
702.5676 (neutral)    Calculate m/z:
FormulaC39H79N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70699000
InChIKeyPUNOWDWXDFVUSY-GWQJGLRPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-
39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-14-12-10-8-6-4-2/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
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
C
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