RefMet Compound Details

MW structure	36617 (View MW Metabolite Database details)
RefMet name	3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic acid
Systematic name	3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic acid
SMILES	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C(=O)[C@H]([C@]12C)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 24:2;O6	View other entries in RefMet with this sum composition
Exact mass	422.266840 (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	C24H38O6	View other entries in RefMet with this formula
InChI	InChI=1S/C24H38O6/c1-12(4-7-18(27)28)15-5-6-16-19-17(26)11-13-10-14(25)8-9-23(13,2)20(19)21(29)22(30)24(15,16)3/h12-17,19-20,22,25 -26,30H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17-,19-,20-,22-,23+,24-/m1/s1
InChIKey	NFUGHCZEBXGBJM-MFPCWVPUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C24 Bile acids
Pubchem CID	5284127
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)