Structure database (LMSD)

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LM IDLMSP02010016
Common NameCer(d16:1/22:0)
Systematic NameN-(docosanoyl)-hexadecasphing-4-enine
SynonymsCer[NS]
Exact Mass
593.5747 (neutral)    Calculate m/z:
FormulaC38H75NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem CID10627306
SWISSLIPIDS IDSLM:000397527
InChIKeyRIGQYOKCOHPLTC-NUKVNZTCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-38
(42)39-36(35-40)37(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-3
0,32,34-35H2,1-2H3,(H,39,42)/b33-31+/t36-,37+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
698.05Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP11.98Molar
Refractivity
185.54