Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02040015
Common Name1-O-behenoyl-Cer(d18:1/18:0)
Systematic Name1-O-docosanoyl-N-(octadecanoyl)-sphing-4-enine
SynonymsCer[1-O-ENS]; Cer(22:0;d18:1/18:0)
Exact Mass
887.8670 (neutral)    Calculate m/z:
FormulaC58H113NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
AbbrevACer 58:1;O2
Abbrev Chains1-O-behenoyl-Cer 18:1;O2/18:0
PubChem CID118701796
InChIKeyURPROZJWTPRTAB-FUWLXEFUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C58H113NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-58(62)63-54-55(56(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)59-57(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h48,51,55-56,60H,4-47,49-50,52-54H2,1-3H3,(H,59,61)/b51-48+/t55-,56+/m0/s1
Click to highlight InChI
SMILES
C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms63Rings0Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1050.20Topological Polar
Surface Area
75.63Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP19.57Molar
Refractivity
278.19