Structure database (LMSD)

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LM IDLMSP03010029
Common NameSM(d18:1/18:1(9Z))
Systematic NameN-(9Z-octadecenoyl)-sphing-4-enine-1-phosphocholine
SynonymsC18:1 Sphingomyelin
Exact Mass
728.5832 (neutral)    Calculate m/z:
FormulaC41H81N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID6443882
HMDB IDHMDB0012101
SWISSLIPIDS IDSLM:000395254
InChIKeyNBEADXWAAWCCDG-QDDWGVBQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H81N2O6P/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/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,3
4-32+/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/CCCCCCCCCCCCC
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