RefMet Compound Details

RefMet ID	RM0135756
MW structure	35295 (View MW Metabolite Database details)
RefMet name	Quinestrol
Systematic name	3-o-cyclopentyl-17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol
SMILES	C#C[C@@]1(CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)OC1CCCC1)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 25:6;O2	View other entries in RefMet with this sum composition
Exact mass	364.240230 (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	C25H32O2	View other entries in RefMet with this formula
InChI	InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H, 4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1
InChIKey	PWZUUYSISTUNDW-VAFBSOEGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C18 Steroids
Pubchem CID	9046
ChEBI ID	8716
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)