In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03019BKX
Common NameSM(d17:1(4E)/16:0)
Systematic NameN-(hexadecanoyl)-4E-heptadecasphingenine-1-phosphocholine
Synonyms-
Exact Mass
688.5519 (neutral)    Calculate m/z:
FormulaC38H77N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)-
InChIKeyRXLZIONNUYYHHW-YPDYIYJKSA-N
InChIInChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)39-36(35-4
6-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h29,31
,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b31-29+/t36-,37+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC
CCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)