Metabolomics Structure Database

 
MW REGNO: 29049
Common Name:All-trans-4-oxoretinoic acid
Systematic Name:(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
314.1882 (neutral)    Calculate m/z:
Formula:C20H26O3
InChIKey:GGCUJPCCTQNTJF-FRCNGJHJSA-N
LIPID MAPS Category:Prenol Lipids [PR]
LIPID MAPS mainclass:Isoprenoids [PR01]
LIPID MAPS subclass:Retinoids [PR0109]
SMILES:C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)C(=O)CCC1(C)C
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:6437063
LIPID MAPS ID:LMPR01090026
CHEBI ID:80656
HMDB ID:HMDB0006285
KEGG ID:C16678
Chemspider ID:4941652
Plant Metabolite Hub(Pmhub):MS000025322

Calculated physicochemical properties (?):

Heavy Atoms: 23  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 350.09 Å3 molecule-1  
Toplogical Polar Sufrace Area: 54.37 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 3  
logP: 4.78  
Molar Refractivity: 94.15  
Fraction sp3 Carbons: 0.40  
sp3 Carbons: 8  

Human Pathway links:

HMDB and KEGG 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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