Metabolomics Structure Database

 
MW REGNO: 29032
Common Name:9-cis-retinol
Systematic Name:9Z-retinol
RefMet Name:9-cis-Retinol
Synonyms: [PubChem Synonyms]
Exact Mass:
286.2297 (neutral)    Calculate m/z:
Formula:C20H30O
InChIKey:FPIPGXGPPPQFEQ-MKOSUFFBSA-N
LIPID MAPS Category:Prenol Lipids [PR]
LIPID MAPS mainclass:Isoprenoids [PR01]
LIPID MAPS subclass:Retinoids [PR0109]
SMILES:C/C(=C/C=C/C(=C/CO)/C)/C=C/C1=C(C)CCCC1(C)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:9947823
LIPID MAPS ID:LMPR01090009
CHEBI ID:78272
HMDB ID:HMDB0006217
KEGG ID:C16682
Chemspider ID:8123435
MetaCyc ID:CPD-13538

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 337.79 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 5.80  
Molar Refractivity: 93.70  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 10  

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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