RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118236
RefMet name	Mitobronitol
Systematic name	(2S,3S,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol
Synonyms	PubChem Synonyms
Exact mass	307.908187 (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	C6H12Br2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69978 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKey	VFKZTMPDYBFSTM-KVTDHHQDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O)Br Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organohalogen compounds
Main Class	Halohydrins
Sub Class	Bromohydrins
Distribution of Mitobronitol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Mitobronitol
External Links
Pubchem CID	656655
ChEBI ID	34853
KEGG ID	C13522
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)