Structure database (LMSD)

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LM IDLMSP02040003
Common Name1-O-palmitoyl-Cer(d18:1/16:0)
Systematic Name1-O-hexadecanoyl-N-(hexadecanoyl)-sphing-4-enine
SynonymsCer[1-O-ENS]; Cer(16:0;d18:1/16:0)
Exact Mass
775.7418 (neutral)    Calculate m/z:
FormulaC50H97NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID118701784
InChIKeyBRICAYBHSAQLME-ADZUIXFGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C50H97NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-48(52)47(51-49(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)46-55-50(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h40,43,47-48,52H,4-39,41-42,44-46H2,1-3H3,(H,51,53)/b43-40+/t47-,48+/m0/s1
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SMILES
C(OC(=O)CCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings0Aromatic Rings0Rotatable Bonds46
 van der Waals
Molecular Volume
911.80Topological Polar
Surface Area
75.63Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP16.45Molar
Refractivity
241.25