Structure database (LMSD)

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LM IDLMSP02040006
Common Name1-O-behenoyl-Cer(d18:1/16:0)
Systematic Name1-O-docosanoyl-N-(hexadecanoyl)-sphing-4-enine
SynonymsCer[1-O-ENS]; Cer(22:0; d18:1/16:0)
Exact Mass
859.8357 (neutral)    Calculate m/z:
FormulaC56H109NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID118701787
InChIKeyBBDZKBROSABUCR-BDDUEVIGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C56H109NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-56(60)61-52-53(54(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)57-55(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h46,49,53-54,58H,4-45,47-48,50-52H2,1-3H3,(H,57,59)/b49-46+/t53-,54+/m0/s1
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SMILES
C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings0Aromatic Rings0Rotatable Bonds52
 van der Waals
Molecular Volume
1015.60Topological Polar
Surface Area
75.63Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP18.79Molar
Refractivity
268.95