RefMet Compound Details

MW structure	35353 (View MW Metabolite Database details)
RefMet name	Testosterone cypionate
Systematic name	17-(3-cyclopentyl-1-propionyl)-17beta-hydroxyandrost-4-en-3-one
SMILES	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H]([C@@]3(C)CC[C@H]21)OC(=O)CCC1CCCC1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 27:4;O3	View other entries in RefMet with this sum composition
Exact mass	412.297745 (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	C27H40O3	View other entries in RefMet with this formula
InChI	InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3 -16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
InChIKey	HPFVBGJFAYZEBE-ZLQWOROUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C19 Steroids
Pubchem CID	441404
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)