Structure database (LMSD)

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LM IDLMSP03020038
Common NamePE-Cer(d14:2(4E,6E)/26:0)
Systematic NameN-(hexacosanoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms-
Exact Mass
742.5989 (neutral)    Calculate m/z:
FormulaC42H83N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem CID70699021
InChIKeyVNNADDWGNFFNIL-UPIOHIRESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H83N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-
30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-12-10-8-
6-4-2/h29,31,33,35,40-41,45H,3-28,30,32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b
31-29+,35-33+/t40-,41+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/C
CCCCCC
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms51Rings0Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
821.81Topological Polar
Surface Area
131.11Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP13.38Molar
Refractivity
219.22