Metabolomics Structure Database

 
MW REGNO: 29027
Common Name:11-cis-retinal
Systematic Name:(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
RefMet Name:11-cis-Retinal
Synonyms: [PubChem Synonyms]
Exact Mass:
284.2140 (neutral)    Calculate m/z:
Formula:C20H28O
InChIKey:NCYCYZXNIZJOKI-IOUUIBBYSA-N
LIPID MAPS Category:Prenol Lipids [PR]
LIPID MAPS mainclass:Isoprenoids [PR01]
LIPID MAPS subclass:Retinoids [PR0109]
NP-MRD NMR spectra:View NMR spectra
SMILES:C/C(=C\C=C/C(=C/C=O)/C)/C=C/C1=C(C)CCCC1(C)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5280490
LIPID MAPS ID:LMPR01090003
CHEBI ID:16066
HMDB ID:HMDB0002152
KEGG ID:C02110
Chemspider ID:4444130
METLIN ID:6513
MetaCyc ID:CPD-881
NP-MRD ID(NMR):NP0001147

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 335.15 Å3 molecule-1  
Toplogical Polar Sufrace Area: 17.07 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 5.72  
Molar Refractivity: 92.19  
Fraction sp3 Carbons: 0.45  
sp3 Carbons: 9  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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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