In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03019AAK
Common NameSM(d14:0/14:1(9Z))
Systematic NameN-(9Z-tetradecenoyl)-tetradecasphinganine-1-phosphocholine
Synonyms-
Exact Mass
618.4737 (neutral)    Calculate m/z:
FormulaC33H67N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)-
InChIKeyWSNPMQDVDJMTGA-QQTFGWLKSA-N
InChIInChI=1S/C33H67N2O6P/c1-6-8-10-12-14-16-17-19-21-23-25-27-33(37)34-31(30-41-42(3
8,39)40-29-28-35(3,4)5)32(36)26-24-22-20-18-15-13-11-9-7-2/h12,14,31-32,36H,6-11
,13,15-30H2,1-5H3,(H-,34,37,38,39)/b14-12-/t31-,32+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCC/C=C\CCCC)=O)[C@]([H])(O)CCCCCC
CCCCC
MS Spectra-     
StatusActive (generated by computational methods)