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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03010036
Common NameSM(d18:2/15:0)
Systematic NameN-(heptadecanoyl)-4E,14Z-sphingadienine-1-phosphocholine
Synonyms-
Exact Mass
686.5363 (neutral)    Calculate m/z:
FormulaC38H75N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
AbbrevSM 33:2;O2
Abbrev ChainsSM 18:2;O2/15:0
PubChem CID52931135
InChIKeyYHBBZTIPONDTRX-TVUHHANTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C38H75N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h10,12,29,31,36-37,41H,6-9,11,13-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b12-10-,31-29+/t36-,37+/m0/s1
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SMILES
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
752.61Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP10.59Molar
Refractivity
198.66