Metabolomics Structure Database

 
MW REGNO: 30687
Common Name:Cer(t18:0/16:0)
Systematic Name:N-(hexadecanoyl)-4R-hydroxysphinganine
RefMet Name:Cer 18:0;O3/16:0
Synonyms:N-(hexadecanoyl)-phytoceramide; N-(palmitoyl)-phytoceramide [PubChem Synonyms]
Exact Mass:
555.5227 (neutral)    Calculate m/z:
Formula:C34H69NO4
InChIKey:IVBULNXGVIHEKN-MVIDNBQJSA-N
LIPID MAPS Category:Sphingolipids [SP]
LIPID MAPS mainclass:Ceramides [SP02]
LIPID MAPS subclass:N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
SMILES:CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:10506988
LIPID MAPS ID:LMSP02030001
CHEBI ID:65107
HMDB ID:HMDB0010697
Natural Products Atlas ID:NP006112

Calculated physicochemical properties (?):

Heavy Atoms: 39  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 31  
van der Waals Molecular volume: 640.28 Å3 molecule-1  
Toplogical Polar Sufrace Area: 89.79 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 4  
logP: 9.90  
Molar Refractivity: 169.06  
Fraction sp3 Carbons: 0.97  
sp3 Carbons: 33  

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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