RefMet Compound Details

RefMet ID	RM0135419
MW structure	29042 (View MW Metabolite Database details)
RefMet name	Retinoic acid
Systematic name	3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2E,4E,6E,8E-tetraenoic acid
SMILES	C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)CCCC1(C)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	300.208930 (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	C20H28O2	View other entries in RefMet with this formula
InChI	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12 -11+,15-8+,16-14+
InChIKey	SHGAZHPCJJPHSC-YCNIQYBTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Retinoids
Pubchem CID	444795
ChEBI ID	15367
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Retinoic acid

Rxn ID	KEGG Reaction	Enzyme
R02123	Retinal + NAD+ + H2O <=> Retinoate + NADH + H+	retinal:NAD+ oxidoreductase
R02125	Retinal + Oxygen + H2O <=> Retinoate + Hydrogen peroxide	retinal:oxygen oxidoreductase
R02902	Retinoate + UDP-glucuronate <=> all-trans-Retinoyl-beta-glucuronide + UDP	Retinoate + UDP-glucuronate <=> all-trans-Retinoyl-beta-glucuronide + UDP
R08390	Retinoate + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> all-trans-18-Hydroxyretinoic acid + [Oxidized NADPH---hemoprotein reductase] + H2O	Retinoate + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> all-trans-18-Hydroxyretinoic acid + [Oxidized NADPH---hemoprotein reductase] + H2O
R08391	Retinoate + NADPH + H+ + Oxygen <=> all-trans-5,6-Epoxyretinoic acid + NADP+ + H2O	Retinoate + NADPH + H+ + Oxygen <=> all-trans-5,6-Epoxyretinoic acid + NADP+ + H2O
R08392	Retinoate + NADPH + H+ + Oxygen <=> all-trans-4-Hydroxyretinoic acid + NADP+ + H2O	Retinoate + NADPH + H+ + Oxygen <=> all-trans-4-Hydroxyretinoic acid + NADP+ + H2O

Table of KEGG human pathways containing Retinoic acid

Pathway ID	Human Pathway	# of reactions
hsa00830	Retinol metabolism	6