Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70148
Common Name:	Glucocleomin
Systematic Name:	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (3S)-3-hydroxy-3-methyl-N-sulfooxy-pentanimidothioate
RefMet Name:	Glucocleomin
Synonyms:	AC1NQY35; 2-Hydroxy-2-methylbutyl glucosinolate; C08406 [PubChem Synonyms]
Exact Mass:	405.0763 (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:	C12H23NO10S2
InChIKey:	JEOJIKMFKHSAJU-AAEQCHEDSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Alkylglucosinolates [C0003925]
SMILES:	CC[C@@](C)(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281134
CHEBI ID:	79362
HMDB ID:	HMDB0034045
KEGG ID:	C08406
EPA CompTox DB:	DTXCID801070303
Plant Metabolite Hub(Pmhub):	MS000019890

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	337.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	188.41 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	11
logP:	1.46
Molar Refractivity:	90.43
Fraction sp3 Carbons:	0.92
sp3 Carbons:	11

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