Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03010037
Common NameSM(d16:1/17:0)
Systematic NameN-(heptadecanoyl)-hexadecasphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
688.5519 (neutral)    Calculate m/z:
FormulaC38H77N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
AbbrevSM 33:1;O2
Abbrev ChainsSM 16:1;O2/17:0
PubChem CID52931137
CHEBI ID136272
SWISSLIPIDS IDSLM:000398011
InChIKeyCGMZWBZSOINWHL-YPDYIYJKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-21-17-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b31-29+/t36-,37+/m0/s1
Click to highlight InChI
SMILES
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
755.25Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP10.82Molar
Refractivity
198.75