Structure database (LMSD)

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LM IDLMSP03010002
Common NameSM(d18:1/12:0)
Systematic NameN-(dodecanoyl)-sphing-4-enine-1-phosphocholine
SynonymsN-lauroyl-D-erythro-Sphingosylphosphoryl choline
Exact Mass
646.5050 (neutral)    Calculate m/z:
FormulaC35H71N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID44260123
HMDB IDHMDB0012096
SWISSLIPIDS IDSLM:000395259
InChIKeyHZCLJRFPXMKWHR-FEBLJDHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-4
4(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38
H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/b28-26+/t33-,34+/m0/s1
SMILESO(P(=O)(OC[C@]([H])(NC(=O)CCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)[O-])CC[N+]
(C)(C)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings0Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
703.35Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP9.65Molar
Refractivity
184.90