Structure database (LMSD)

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LM IDLMSP02030086
Common NameCladamide
Systematic NameN-(2R-hydroxytetradecanoyl)-4R-hydroxy-octacosasphinganine
SynonymsCer(t20:0/14:0(2OH[R]))
Exact Mass
683.6428 (neutral)    Calculate m/z:
FormulaC42H85NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
AbbrevCer 42:0;O4
Abbrev ChainsCer 28:0;O3/14:0;O
PubChem CID-
InChIKeyJFQXGMIAKMWZEK-QLLOZFISSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-39(45)41(47)38(37-44)43-42(48)40(46)36-34-32-30-27-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40+,41-/m0/s1
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SMILES
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48RingsAromatic RingsRotatable Bonds39
 van der Waals
Molecular Volume
787.47Topological Polar
Surface Area
110.02Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP12.28Molar
Refractivity
207.90