Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03010035
Common NameSM(d16:1/16:0)
Systematic NameN-(hexadecanoyl)-hexadecasphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
674.5363 (neutral)    Calculate m/z:
FormulaC37H75N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931133
SWISSLIPIDS IDSLM:000398013
InChIKeyRPTUKVYGSPDHGQ-PSALXKTOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37(41)38-35(34-4
5-46(42,43)44-33-32-39(3,4)5)36(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h28,30,35
-36,40H,6-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b30-28+/t35-,36+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC
CCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms46Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
737.95Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP10.43Molar
Refractivity
194.14