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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03010007
Common NameSM(d18:1/24:1(15Z))
Systematic NameN-(15Z-tetracosenoyl)-sphing-4-enine-1-phosphocholine
SynonymsC24:1 Sphingomyelin
Exact Mass
812.6771 (neutral)    Calculate m/z:
FormulaC47H93N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
AbbrevSM 42:2;O2
Abbrev ChainsSM 18:1;O2/24:1
PubChem CID44260126
HMDB IDHMDB0012107
CHEBI ID74535
SWISSLIPIDS IDSLM:000395219
InChIKeyWKZHECFHXLTOLJ-QYKFWSDSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C47H93N2O6P/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/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b21-20-,40-38+/t45-,46+/m0/s1
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SMILES
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings0Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
908.31Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP14.10Molar
Refractivity
240.21