Structure database (LMSD)

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LM IDLMSP02040008
Common Name1-O-cerotoyl-Cer(d18:1/16:0)
Systematic Name1-O-hexacosanoyl-N-(hexadecanoyl)-sphing-4-enine
SynonymsCer[1-O-ENS]; Cer(26:0; d18:1/16:0)
Exact Mass
915.8983 (neutral)    Calculate m/z:
FormulaC60H117NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID118701789
InChIKeyKODPADUETNKEPW-BSUXNWSHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C60H117NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-37-40-43-46-49-52-55-60(64)65-56-57(58(62)53-50-47-44-41-38-35-23-20-17-14-11-8-5-2)61-59(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3/h50,53,57-58,62H,4-49,51-52,54-56H2,1-3H3,(H,61,63)/b53-50+/t57-,58+/m0/s1
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SMILES
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms65Rings0Aromatic Rings0Rotatable Bonds56
 van der Waals
Molecular Volume
1084.80Topological Polar
Surface Area
75.63Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP20.35Molar
Refractivity
287.42