Structure database (LMSD)

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LM IDLMSP03010055
Common NameSM(d18:1/19:0)
Systematic NameN-(nonadecanoyl)-sphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
744.6145 (neutral)    Calculate m/z:
FormulaC42H85N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931171
SWISSLIPIDS IDSLM:000395265
InChIKeyHAFQHLHNPJDAGB-MAJDXUCPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)4
3-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-
9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b35-33+/t40-,41+/m
0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C
/CCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms51Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
824.45Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP12.38Molar
Refractivity
217.22