Structure database (LMSD)

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LM IDLMSP03020013
Common NamePE-Cer(d14:1(4E)/25:0)
Systematic NameN-(pentacosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
SynonymsPE-Cer(d14:1/25:0)
Exact Mass
730.5989 (neutral)    Calculate m/z:
FormulaC41H83N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70698996
InChIKeyPBJQROPNJJQVIY-YJFXYUILSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H83N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-
31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-12-10-8-6-4
-2/h32,34,39-40,44H,3-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b34-32+/t39-,40+
/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCC
CCC
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms50Rings0Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
807.15Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP13.21Molar
Refractivity
214.69