Structure database (LMSD)

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LM IDLMSP02040005
Common Name1-O-eicosanoyl-Cer(d18:1/16:0)
Systematic Name1-O-eicosanoyl-N-(hexadecanoyl)-sphing-4-enine
SynonymsCer[1-O-ENS]; Cer(20:0; d18:1/16:0)
Exact Mass
831.8044 (neutral)    Calculate m/z:
FormulaC54H105NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID118701786
InChIKeyHLMQBXRUDGLGCY-XKGLAWAESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C54H105NO4/c1-4-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-49-54(58)59-50-51(52(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2)55-53(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h44,47,51-52,56H,4-43,45-46,48-50H2,1-3H3,(H,55,57)/b47-44+/t51-,52+/m0/s1
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SMILES
C(OC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings0Aromatic Rings0Rotatable Bonds50
 van der Waals
Molecular Volume
981.00Topological Polar
Surface Area
75.63Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP18.01Molar
Refractivity
259.72