RefMet Compound Details

RefMet ID	RM0028117
MW structure	35290 (View MW Metabolite Database details)
RefMet name	6beta-Hydroxyestradiol-17beta
Systematic name	estra-1,3,5(10)-triene-3,6beta,17beta-triol
SMILES	C[C@]12CC[C@@H]3c4ccc(cc4[C@@H](C[C@H]3[C@@H]1CC[C@@H]2O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 18:3;O3	View other entries in RefMet with this sum composition
Exact mass	288.172545 (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	C18H24O3	View other entries in RefMet with this formula
InChI	InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13 -,15+,16-,17+,18+/m1/s1
InChIKey	QZZRQURPSRWTLG-UXCAXZQLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C18 Steroids
Pubchem CID	440168
ChEBI ID	16784
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)