RefMet Compound Details

MW structure	36951 (View MW Metabolite Database details)
RefMet name	2-Methoxyestrone 3-sulfate
Systematic name	2-methoxy-3-hydroxy-estra-1,3,5(10)-trien-17-one 3-sulfate
SMILES	C[C@]12CC[C@@H]3[C@@H](CCc4cc(c(cc34)OC)OS(=O)(=O)O)[C@H]1CCC2=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 19:4;O3;S	View other entries in RefMet with this sum composition
Exact mass	380.129362 (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	C19H24O6S	View other entries in RefMet with this formula
InChI	InChI=1S/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,( H,21,22,23)/t12-,13-,15-,19+/m1/s1
InChIKey	SCVLBAOQZXPGMZ-XXZHDZSNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C18 Steroids
Pubchem CID	441485
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)