Structure database (LMSD)

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LM IDLMSP02040019
Common Name1-O-tricosanoyl-Cer(d18:1/18:0)
Systematic Name1-O-tricosanoyl-N-(octadecanoyl)-sphing-4-enine
SynonymsCer[1-O-ENS]; Cer(30:0;d18:1/18:0)
Exact Mass
999.9922 (neutral)    Calculate m/z:
FormulaC66H129NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID118701800
InChIKeyZWZLWXXXFOVJBB-XDVUUDLGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C66H129NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-40-43-46-49-52-55-58-61-66(70)71-62-63(64(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)67-65(69)60-57-54-51-48-45-42-39-26-23-20-17-14-11-8-5-2/h56,59,63-64,68H,4-55,57-58,60-62H2,1-3H3,(H,67,69)/b59-56+/t63-,64+/m0/s1
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SMILES
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms71Rings0Aromatic Rings0Rotatable Bonds62
 van der Waals
Molecular Volume
1188.60Topological Polar
Surface Area
75.63Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP22.69Molar
Refractivity
315.12