Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29025
Common Name:	Retinol
Systematic Name:	Retinol
RefMet Name:	Retinol
Synonyms:	Vitamin A [PubChem Synonyms]
Exact Mass:	286.2297 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H30O
InChIKey:	FPIPGXGPPPQFEQ-OVSJKPMPSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	Retinoids [PR0109]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C/C(=CC=CC(=CCO)C)/C=C/C1=C(C)CCCC1(C)C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	445354
LIPID MAPS ID:	LMPR01090001
CHEBI ID:	17336
HMDB ID:	HMDB0000305
KEGG ID:	C00473
Chemspider ID:	393012
MetaCyc ID:	CPD-13524
NP-MRD ID(NMR):	NP0001000
EPA CompTox DB:	DTXCID40809635
Plant Metabolite Hub(Pmhub):	MS000015968

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