Metabolomics Structure Database

 
MW REGNO: 29028
Common Name:11-cis-Retinol
Systematic Name:11Z-retinol
RefMet Name:11-cis-Retinol
Synonyms: [PubChem Synonyms]
Exact Mass:
286.2297 (neutral)    Calculate m/z:
Formula:C20H30O
InChIKey:FPIPGXGPPPQFEQ-IOUUIBBYSA-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:5280382
LIPID MAPS ID:LMPR01090005
CHEBI ID:16302
HMDB ID:HMDB0006216
KEGG ID:C00899
Chemspider ID:4444073
MetaCyc ID:CPD-882

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

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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