Structure database (LMSD)

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LM IDLMSP02010022
Common NameCer(d18:2/14:0)
Systematic NameN-(tetradecanoyl)-4E,14Z-sphingadienine
SynonymsCer[NS]
Exact Mass
507.4651 (neutral)    Calculate m/z:
FormulaC32H61NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem CID52931116
InChIKeyAUQQFMIQRLJZOX-VEXYDXEZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H61NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32
(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h7,9,25,27,30-31,34-35H,3-6,8,10-24,26,28
-29H2,1-2H3,(H,33,36)/b9-7-,27-25+/t30-,31+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings0Aromatic Rings0Rotatable Bonds27
 van der Waals
Molecular Volume
591.61Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP9.42Molar
Refractivity
157.74