Structure database (LMSD)

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LM IDLMSP03020016
Common NamePE-Cer(d15:1(4E)/20:0)
Systematic NameN-(eicosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine
SynonymsPE-Cer(d15:1/20:0)
Exact Mass
674.5363 (neutral)    Calculate m/z:
FormulaC37H75N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70698999
InChIKeyTXDDYMBHKVBGDB-PSALXKTOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H75N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-37(41)
39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-14-12-10-8-6-4-2/h28,30,35
-36,40H,3-27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b30-28+/t35-,36+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms46Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
737.95Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP11.65Molar
Refractivity
196.22