RefMet Compound Details

MW structure	36479 (View MW Metabolite Database details)
RefMet name	7alpha-Hydroxy-3-oxo-4-cholestenoic acid
Systematic name	(6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic acid
SMILES	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 24:3;O4	View other entries in RefMet with this sum composition
Exact mass	430.308310 (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	C27H42O4	View other entries in RefMet with this formula
InChI	InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11 ,13H2,1-3H3,(H,27,28)/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKey	CFLVYJJIZHNITM-NLXMLWGDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C27 Bile acids
Pubchem CID	193493
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)