RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0042985
RefMet name	Retinal
Systematic name	Retinal
Synonyms	PubChem Synonyms
Exact mass	284.214015 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H28O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	29026 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17- 13+
InChIKey	NCYCYZXNIZJOKI-OVSJKPMPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C\C=C\C(=C\C=O)\C)/C=C/C1=C(C)CCCC1(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Retinoids
Distribution of Retinal in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Retinal
External Links
Pubchem CID	638015
LIPID MAPS	LMPR01090002
ChEBI ID	17898
KEGG ID	C00376
HMDB ID	HMDB0001358
Chemspider ID	553582
MetaCyc ID	RETINAL
EPA CompTox	DTXCID80809679
PhytoHub DB	PHUB001886
Spectral data for Retinal standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Retinal

Rxn ID	KEGG Reaction	Enzyme
R00032	beta-Carotene + Oxygen <=> 2 Retinal	beta-carotene:oxygen 15,15'-oxidoreductase (bond-cleaving)
R02123	Retinal + NAD+ + H2O <=> Retinoate + NADH + H+	retinal:NAD+ oxidoreductase
R02124	Retinol + NAD+ <=> Retinal + NADH + H+	retinol:NAD+ oxidoreductase
R02125	Retinal + Oxygen + H2O <=> Retinoate + Hydrogen peroxide	retinal:oxygen oxidoreductase
R08379	Retinol + NADP+ <=> Retinal + NADPH + H+	retinol: NADP+ oxidoreductase

Table of KEGG human pathways containing Retinal

Pathway ID	Human Pathway	# of reactions
hsa00830	Retinol metabolism	5
hsa01100	Metabolic pathways	1
hsa01240	Biosynthesis of cofactors	1