Structure database (LMSD)

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LM IDLMSP03010052
Common NameSM(d16:1/20:0)
Systematic NameN-(eicosanoyl)-hexadecasphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
730.5989 (neutral)    Calculate m/z:
FormulaC41H83N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931165
SWISSLIPIDS IDSLM:000398009
InChIKeyCYAOJEYKBPRRNW-YJFXYUILSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-41(4
5)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-17-15-13-11-9-7
-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s
1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=
C/CCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings0Aromatic Rings0Rotatable Bonds38
 van der Waals
Molecular Volume
807.15Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP11.99Molar
Refractivity
212.61