Structure database (LMSD)

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LM IDLMSP03020008
Common NamePE-Cer(d14:1(4E)/22:0)
Systematic NameN-(docosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
SynonymsPE-Cer(d14:1/22:0)
Exact Mass
688.5519 (neutral)    Calculate m/z:
FormulaC38H77N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID9547203
SWISSLIPIDS IDSLM:000398487
InChIKeyINTONJGGXIKSRI-YPDYIYJKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C38H77N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-
38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-12-10-8-6-4-2/h29,31
,36-37,41H,3-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b31-29+/t36-,37+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
755.25Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP12.04Molar
Refractivity
200.84