Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69978
Common Name:	Mitobronitol
Systematic Name:	(2S,3S,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol
RefMet Name:	Mitobronitol
Synonyms:	Myebrol; 1,6-Dibromo-1,6-dideoxy-D-mannitol; DIBROMOMANNITOL; NCGC00091099-02; ST075185 [PubChem Synonyms]
Exact Mass:	307.9082 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H12Br2O4
InChIKey:	VFKZTMPDYBFSTM-KVTDHHQDSA-N
ClassyFire superclass:	Organohalogen compounds
ClassyFire class:	Halohydrins
ClassyFire subclass:	Bromohydrins
ClassyFire direct parent:	Bromohydrins
SMILES:	C([C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O)Br
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	656655
CHEBI ID:	34853
KEGG ID:	C13522
Plant Metabolite Hub(Pmhub):	MS000023255

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	186.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.92 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	4
logP:	0.93
Molar Refractivity:	54.64
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.