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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03010024
Common NameSM(d18:0/24:0)
Systematic NameN-(tetracosanoyl)-sphinganine-1-phosphocholine
SynonymsC24DH Sphingomyelin
Exact Mass
816.7084 (neutral)    Calculate m/z:
FormulaC47H97N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
AbbrevSM 42:0;O2
Abbrev ChainsSM 18:0;O2/24:0
PubChem CID44260134
HMDB IDHMDB0012094
CHEBI ID84495
SWISSLIPIDS IDSLM:000395873
InChIKeySMJLGESYPKPRNU-CRCOQUFZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C47H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h45-46,50H,6-44H2,1-5H3,(H-,48,51,52,53)/t45-,46+/m0/s1
Click to highlight InChI
SMILES
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings0Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
913.59Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP14.55Molar
Refractivity
240.40