In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03019ABZ
Common NameSM(d14:0/20:4(6E,8Z,11Z,14Z))
Systematic NameN-(6E,8Z,11Z,14Z-eicosatetraenoyl)-tetradecasphinganine-1-phosphocholine
Synonyms-
Exact Mass
696.5206 (neutral)    Calculate m/z:
FormulaC39H73N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)-
InChIKeyACZROKHKEBZCQO-PTSQJEPOSA-N
InChIInChI=1S/C39H73N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-39(4
3)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-15-13-11-9-7-2/h14
,16,18-19,21-23,25,37-38,42H,6-13,15,17,20,24,26-36H2,1-5H3,(H-,40,43,44,45)/b16
-14-,19-18-,22-21-,25-23+/t37-,38+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)[C@]
([H])(O)CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)