Structure database (LMSD)

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LM IDLMSP03020042
Common NamePE-Cer(d14:2(4E,6E)/25:0)
Systematic NameN-(pentacosanoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms-
Exact Mass
728.5832 (neutral)    Calculate m/z:
FormulaC41H81N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
AbbrevPE-Cer 39:2;O2
Abbrev ChainsPE-Cer 14:2;O2/25:0
PubChem CID70699025
InChIKeyFQQKQTWMHIBNIU-ORRFTQGBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C41H81N2O6P/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/h28,30,32,34,39-40,44H,3-27,29,31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b30-28+,34-32+/t39-,40+/m0/s1
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SMILES
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC
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StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms50Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
804.51Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP12.99Molar
Refractivity
214.60