Structure database (LMSD)

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LM IDLMSP02040018
Common Name1-O-carboceroyl-Cer(d18:1/18:0)
Systematic Name1-O-octacosanoyl-N-(octadecanoyl)-sphing-4-enine
SynonymsCer[1-O-ENS]; Cer(28:0;d18:1/18:0)
Exact Mass
971.9609 (neutral)    Calculate m/z:
FormulaC64H125NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID118701799
InChIKeyANSOQDPDIBBVBZ-AXCWPUMYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C64H125NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-38-41-44-47-50-53-56-59-64(68)69-60-61(62(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)65-63(67)58-55-52-49-46-43-40-37-26-23-20-17-14-11-8-5-2/h54,57,61-62,66H,4-53,55-56,58-60H2,1-3H3,(H,65,67)/b57-54+/t61-,62+/m0/s1
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SMILES
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms69Rings0Aromatic Rings0Rotatable Bonds60
 van der Waals
Molecular Volume
1154.00Topological Polar
Surface Area
75.63Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP21.91Molar
Refractivity
305.89