Structure database (LMSD)

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LM IDLMSP02040013
Common Name1-O-stearoyl-Cer(d18:1/18:0)
Systematic Name1-O-octadecanoyl-N-(octadecanoyl)-sphing-4-enine
SynonymsCer[1-O-ENS]; Cer(18:0;d18:1/18:0)
Exact Mass
831.8044 (neutral)    Calculate m/z:
FormulaC54H105NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
AbbrevACer 54:1;O2
Abbrev Chains1-O-stearoyl-Cer 18:1;O2/18:0
PubChem CID118701794
InChIKeyKJZQVBBLHKKION-XKGLAWAESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C54H105NO4/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-53(57)55-51(52(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)50-59-54(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/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)CCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=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