Structure database (LMSD)

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LM IDLMSP03010054
Common NameSM(d19:0/17:0)
Systematic NameN-(heptadecanoyl)-nonadecasphinganine-1-phosphocholine
Synonyms-
Exact Mass
732.6145 (neutral)    Calculate m/z:
FormulaC41H85N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931169
InChIKeyMFSIVYFLTVWNCY-IOLBBIBUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m0/s1
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SMILES
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCC
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
809.79Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP12.21Molar
Refractivity
212.70