Structure database (LMSD)

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LM IDLMSP02040017
Common Name1-O-cerotoyl-Cer(d18:1/18:0)
Systematic Name1-O-hexacosanoyl-N-(octadecanoyl)-sphing-4-enine
SynonymsCer[1-O-ENS]; Cer(26:0;d18:1/18:0)
Exact Mass
943.9296 (neutral)    Calculate m/z:
FormulaC62H121NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID118701798
InChIKeyATNDGCIAZHEVAS-BSMXZJJGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C62H121NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-39-42-45-48-51-54-57-62(66)67-58-59(60(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)63-61(65)56-53-50-47-44-41-38-35-26-23-20-17-14-11-8-5-2/h52,55,59-60,64H,4-51,53-54,56-58H2,1-3H3,(H,63,65)/b55-52+/t59-,60+/m0/s1
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SMILES
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms67Rings0Aromatic Rings0Rotatable Bonds58
 van der Waals
Molecular Volume
1119.40Topological Polar
Surface Area
75.63Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP21.13Molar
Refractivity
296.66