Structure database (LMSD)

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LM IDLMSP03010051
Common NameSM(d19:1/17:1)
Systematic NameN-(9Z-heptadecenoyl)-nonadecasphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
728.5832 (neutral)    Calculate m/z:
FormulaC41H81N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931163
InChIKeyDELUIIJGTFULDH-GJEZKOHMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-4
9-50(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/h19,21,32,34,39-40,44H,6-18,20,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-19
-,34-32+/t39-,40+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCC/C=C\CCCCCCC)=O)[C@]([H])(O)/C=
C/CCCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
804.51Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP11.76Molar
Refractivity
212.51