In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03019AAR
Common NameSM(d14:0/16:1(9Z))
Systematic NameN-(9Z-hexadecenoyl)-tetradecasphinganine-1-phosphocholine
Synonyms-
Exact Mass
646.5050 (neutral)    Calculate m/z:
FormulaC35H71N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)-
InChIKeyZWWRSZUHDLXNIA-PFGSFRNYSA-N
InChIInChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-35(39)36-33(32-4
3-44(40,41)42-31-30-37(3,4)5)34(38)28-26-24-22-20-15-13-11-9-7-2/h16-17,33-34,38
H,6-15,18-32H2,1-5H3,(H-,36,39,40,41)/b17-16-/t33-,34+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCC/C=C\CCCCCC)=O)[C@]([H])(O)CCCC
CCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)