Metabolomics Structure Database

 
MW REGNO: 30563
Common Name:Cer(d18:1/12:0)
Systematic Name:N-(dodecanoyl)-sphing-4-enine
RefMet Name:Cer 18:1;O2/12:0
Synonyms:N-(dodecanoyl)-ceramide; N-(dodecanoyl)-ceramide [PubChem Synonyms]
Exact Mass:
481.4495 (neutral)    Calculate m/z:
Formula:C30H59NO3
InChIKey:HXFPPRPLRSPNIB-VARSQMIESA-N
LIPID MAPS Category:Sphingolipids [SP]
LIPID MAPS mainclass:Ceramides [SP02]
LIPID MAPS subclass:N-acylsphingosines (ceramides) [SP0201]
SMILES:CCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5283562
LIPID MAPS ID:LMSP02010002
CHEBI ID:72956
HMDB ID:HMDB0004947
Chemspider ID:4446675
METLIN ID:7200
Plant Metabolite Hub(Pmhub):MS000015268

Calculated physicochemical properties (?):

Heavy Atoms: 34  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 26  
van der Waals Molecular volume: 559.65 Å3 molecule-1  
Toplogical Polar Sufrace Area: 69.56 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: 8.86  
Molar Refractivity: 148.60  
Fraction sp3 Carbons: 0.90  
sp3 Carbons: 27  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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