Structure database (LMSD)

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LM IDLMSP03010044
Common NameSM(d18:1/17:0)
Systematic NameN-(heptadecanoyl)-sphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
716.5832 (neutral)    Calculate m/z:
FormulaC40H81N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID46891763
SWISSLIPIDS IDSLM:000395262
CAYMAN ID25592
InChIKeyYMQZQHIESOAPQH-JXGHDCMNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(3
7-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/
h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C
CCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms49Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
789.85Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP11.60Molar
Refractivity
207.99