Structure database (LMSD)

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LM IDLMSP03010005
Common NameSM(d18:1/20:0)
Systematic NameN-(eicosanoyl)-sphing-4-enine-1-phosphocholine
SynonymsC20 Sphingomyelin
Exact Mass
758.6302 (neutral)    Calculate m/z:
FormulaC43H87N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID44260124
HMDB IDHMDB0012102
SWISSLIPIDS IDSLM:000395260
CAYMAN ID24450
InChIKeyAADLTHQNYQJHQV-SVLGDMRNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(4
7)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-
11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42
+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=
C/CCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings0Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
841.75Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP12.77Molar
Refractivity
221.84