RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0171400
RefMet name	2-Hydroxyestrone
Systematic name	2,3-dihydroxy-estra-1,3,5(10)-trien-17-one
Synonyms	PubChem Synonyms
Sum Composition	ST 18:4;O3	View other entries in RefMet with this sum composition
Exact mass	286.156895 (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	C18H22O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35291 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,1 8-/m0/s1
InChIKey	SWINWPBPEKHUOD-JPVZDGGYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O)O)[C@@H]1CCC2=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C18 Steroids
Distribution of 2-Hydroxyestrone 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 2-Hydroxyestrone
External Links
Pubchem CID	440623
LIPID MAPS	LMST02010032
ChEBI ID	1156
KEGG ID	C05298
HMDB ID	HMDB0000343
Chemspider ID	389514
EPA CompTox	DTXCID50810752
Spectral data for 2-Hydroxyestrone 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 2-Hydroxyestrone

Rxn ID	KEGG Reaction	Enzyme
R02354	Estrone + H+ + Oxygen + NADH <=> 2-Hydroxyestrone + NAD+ + H2O	Estrone + H+ + Oxygen + NADH <=> 2-Hydroxyestrone + NAD+ + H2O
R02355	Estrone + H+ + Oxygen + NADPH <=> 2-Hydroxyestrone + NADP+ + H2O	Estrone + H+ + Oxygen + NADPH <=> 2-Hydroxyestrone + NADP+ + H2O
R04762	2-Hydroxyestrone + S-Adenosyl-L-methionine <=> 2-Methoxyestrone + S-Adenosyl-L-homocysteine	S-adenosyl-L-methionine:2-Hydroxyestrone O-methyltransferase

Table of KEGG human pathways containing 2-Hydroxyestrone

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	3