Structure database (LMSD)

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LM IDLMSP03010047
Common NameSM(d18:2/18:1)
Systematic NameN-(9Z-octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine
Synonyms-
Exact Mass
726.5676 (neutral)    Calculate m/z:
FormulaC41H79N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931155
InChIKeyYMTVMVYOUDDTQJ-UOMMIRHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-3
9(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7
-2/h11,13,20-21,32,34,39-40,44H,6-10,12,14-19,22-31,33,35-38H2,1-5H3,(H-,42,45,4
6,47)/b13-11-,21-20-,34-32+/t39-,40+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C
=C/CCCCCCCC/C=C\CCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
801.87Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP11.54Molar
Refractivity
212.42