Structure database (LMSD)

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LM IDLMSP03010038
Common NameSM(d18:1/15:0)
Systematic NameN-(pentadecanoyl)-sphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
688.5519 (neutral)    Calculate m/z:
FormulaC38H77N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931139
SWISSLIPIDS IDSLM:000395269
InChIKeyLQINJRUGTUOHGS-YPDYIYJKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-4
7(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/h29,31
,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b31-29+/t36-,37+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCC
CCCCCCCCCC
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