In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03029BQD
Common NamePE-Cer(d17:2(4E,8E)/11:0)
Systematic NameN-(undecanoyl)-4E,8E-heptadecasphingadienine-1-phosphoethanolamine
Synonyms-
Exact Mass
574.4111 (neutral)    Calculate m/z:
FormulaC30H59N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)-
InChIKeyAQVFMLAHRGDTDI-AUKHWXCASA-N
InChIInChI=1S/C30H59N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-29(33)28(27-38-39(35,
36)37-26-25-31)32-30(34)24-22-20-18-12-10-8-6-4-2/h15-16,21,23,28-29,33H,3-14,17
-20,22,24-27,31H2,1-2H3,(H,32,34)(H,35,36)/b16-15+,23-21+/t28-,29+/m0/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)