RefMet Compound Details

MW structure	34436 (View MW Metabolite Database details)
RefMet name	6alpha-Hydroxycholestanol
Systematic name	cholestan-3beta,6alpha-diol
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 27:0;O2	View other entries in RefMet with this sum composition
Exact mass	404.365430 (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	C27H48O2	View other entries in RefMet with this formula
InChI	InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-25,28-29H,6-16H2, 1-5H3/t18-,19+,20+,21-,22+,23+,24-,25+,26-,27-/m1/s1
InChIKey	PMWTYEQRXYIMND-XNZKQLDXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Oxysterols
Pubchem CID	6367315
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)