RefMet Compound Details

RefMet ID	RM0042985
MW structure	29026 (View MW Metabolite Database details)
RefMet name	Retinal
Systematic name	Retinal
SMILES	C/C(=CC=CC(=CC=O)C)/C=C/C1=C(C)CCCC1(C)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Retinoids
Pubchem CID	638015
ChEBI ID	17898
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