Structure database (LMSD)

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LM IDLMSP02040011
Common Name1-O-palmitoyl-Cer(d18:1/18:0)
Systematic Name1-O-hexadecanoyl-N-(octadecanoyl)-sphing-4-enine
SynonymsCer[1-O-ENS]; Cer(16:0;d18:1/18:0)
Exact Mass
803.7731 (neutral)    Calculate m/z:
FormulaC52H101NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID118701792
InChIKeyHSSDQCMTKYUCID-CWEFCRPCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C52H101NO4/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-51(55)53-49(50(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)48-57-52(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h42,45,49-50,54H,4-41,43-44,46-48H2,1-3H3,(H,53,55)/b45-42+/t49-,50+/m0/s1
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SMILES
C(OC(=O)CCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings0Aromatic Rings0Rotatable Bonds48
 van der Waals
Molecular Volume
946.40Topological Polar
Surface Area
75.63Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP17.23Molar
Refractivity
250.49