Structure database (LMSD)

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LM IDLMSP02040009
Common Name1-O-pentacosanoyl-Cer(d18:1/16:0)
Systematic Name1-O-pentacosanoyl-N-(hexadecanoyl)-sphing-4-enine
SynonymsCer[1-O-ENS]; Cer(25:0; d18:1/16:0)
Exact Mass
901.8826 (neutral)    Calculate m/z:
FormulaC59H115NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
AbbrevACer 59:1;O2
Abbrev Chains1-O-carboceroyl-Cer 18:1;O2/16:0
PubChem CID118701790
InChIKeyAEYFXYBGTQYCMA-QKCALIRDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C59H115NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-36-39-42-45-48-51-54-59(63)64-55-56(57(61)52-49-46-43-40-37-34-23-20-17-14-11-8-5-2)60-58(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3/h49,52,56-57,61H,4-48,50-51,53-55H2,1-3H3,(H,60,62)/b52-49+/t56-,57+/m0/s1
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SMILES
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms64Rings0Aromatic Rings0Rotatable Bonds55
 van der Waals
Molecular Volume
1067.50Topological Polar
Surface Area
75.63Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP19.96Molar
Refractivity
282.81