RefMet Compound Details

MW structure	29031 (View MW Metabolite Database details)
RefMet name	All-trans-3,4-didehydro retinol
Systematic name	3,4-didehydro-retinol
SMILES	C/C(=C\C=C\C(=C\CO)\C)/C=C/C1=C(C)C=CCC1(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/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKey	XWCYDHJOKKGVHC-OVSJKPMPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Retinoids
Pubchem CID	6436043
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving All-trans-3,4-didehydro retinol

Rxn ID	KEGG Reaction	Enzyme
R11952	Retinol + 2 Reduced adrenal ferredoxin + 2 H+ + Oxygen <=> all-trans-3,4-Didehydroretinol + 2 Oxidized adrenal ferredoxin + 2 H2O	all-trans-retinol,reduced adrenodoxin:oxygen 3,4-oxidoreductase

Table of KEGG human pathways containing All-trans-3,4-didehydro retinol

Pathway ID	Human Pathway	# of reactions
hsa00830	Retinol metabolism	1